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CAS 1207314-85-9 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)aniline molecular structure lightbox
CAS RN: 1207314-85-9

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)aniline

  • Product code: SSC-021929
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1207314-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1207314-85-9 / 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)aniline

4-[1,2,2,2-Tetrafluoro-1-(trifluoromethyl)ethyl]-2-(trifluoromethyl)benzenamine | DTXSID801135496 | 4-(1,2,2,2-Tetrafluoro-1-(trifluoromethyl)ethyl)-2-(trifluoromethyl)benzenamine

Standard CAS: 1207314-85-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1207314-85-9
Multi CAS
No
Molecular Formula
C10H5F10N
Molecular Weight
329.140000
Exact Mass
329.026231
SMILES
C1=CC(=C(C=C1C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)N
InChI
InChI=1S/C10H5F10N/c11-7(9(15,16)17,10(18,19)20)4-1-2-6(21)5(3-4)8(12,13)14/h1-3H,21H2
InChIKey
JNVWIZVZNZAVRK-UHFFFAOYSA-N
Synonyms
4-[1,2,2,2-Tetrafluoro-1-(trifluoromethyl)ethyl]-2-(trifluoromethyl)benzenamine DTXSID801135496 4-(1,2,2,2-Tetrafluoro-1-(trifluoromethyl)ethyl)-2-(trifluoromethyl)benzenamine RefChem:517251 DTXCID401567118

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.75
TPSA
26.02

LogP / Solubility

WLOGP
4.58
MLOGP
4.04
XLogP3
4.4
Consensus LogP
4.34
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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