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CAS 238098-26-5 2-methyl-4-（1,1,1,2,3,3,3-heptafluoro-2-propyl）aniline molecular structure lightbox
CAS RN: 238098-26-5

2-methyl-4-（1,1,1,2,3,3,3-heptafluoro-2-propyl）aniline

  • Product code: SSC-115970
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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: 5g, 25g
  • 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 238098-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

238098-26-5 / 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline

Standard CAS: 238098-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
238098-26-5
Multi CAS
No
Molecular Formula
C10H8F7N
Molecular Weight
275.170000
Exact Mass
275.054496
SMILES
CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)N
InChI
InChI=1S/C10H8F7N/c1-5-4-6(2-3-7(5)18)8(11,9(12,13)14)10(15,16)17/h2-4H,18H2,1H3
InChIKey
QVAUOEHPYOFAQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.49
TPSA
26.02

LogP / Solubility

WLOGP
3.87
MLOGP
3.41
XLogP3
3.5
Consensus LogP
3.59
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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