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CAS 1098071-65-8 1-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)ETHANAMINE molecular structure lightbox
CAS RN: 1098071-65-8

1-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)ETHANAMINE

  • Product code: SSC-011129
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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: ≥95%
  • 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 1098071-65-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1098071-65-8 / 1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine

1-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)ETHANAMINE | 1-[2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-amine | 1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine

Standard CAS: 1098071-65-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1098071-65-8
Multi CAS
No
Molecular Formula
C9H9F4N
Molecular Weight
207.170000
Exact Mass
207.067112
SMILES
CC(C1=C(C=CC(=C1)C(F)(F)F)F)N
InChI
InChI=1S/C9H9F4N/c1-5(14)7-4-6(9(11,12)13)2-3-8(7)10/h2-5H,14H2,1H3
InChIKey
UQYFFQLBPVBKOF-UHFFFAOYSA-N
Synonyms
1-(2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL)ETHANAMINE 1-[2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-amine 1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine MFCD18702359 1-(2-fluoro-5-(trifluoromethyl)phenyl)ethan-1-amine

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44
TPSA
26.02

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.2
Consensus LogP
2.53
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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