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CAS 1213446-58-2 (1S)-1-[4-(DIFLUOROMETHYL)PHENYL]ETHYLAMINE molecular structure lightbox
CAS RN: 1213446-58-2

(1S)-1-[4-(DIFLUOROMETHYL)PHENYL]ETHYLAMINE

  • Product code: SSC-023356
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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 1213446-58-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1213446-58-2 / (1S)-1-[4-(difluoromethyl)phenyl]ethanamine

1-[4-(difluoromethyl)phenyl]ethan-1-amine | 1-(4-(Difluoromethyl)phenyl)ethan-1-amine | (1S)-1-[4-(difluoromethyl)phenyl]ethan-1-amine

Standard CAS: 1213446-58-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213446-58-2
Multi CAS
Yes
Molecular Formula
C9H11F2N
Molecular Weight
171.190000
Exact Mass
171.085956
SMILES
C[C@@H](C1=CC=C(C=C1)C(F)F)N
InChI
InChI=1S/C9H11F2N/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-6,9H,12H2,1H3/t6-/m0/s1
InChIKey
XUJSGSIZSYFAPN-LURJTMIESA-N
Synonyms
1-[4-(difluoromethyl)phenyl]ethan-1-amine 1-(4-(Difluoromethyl)phenyl)ethan-1-amine (1S)-1-[4-(difluoromethyl)phenyl]ethan-1-amine SCHEMBL22206215 XUJSGSIZSYFAPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44
TPSA
26.02

LogP / Solubility

WLOGP
2.64
MLOGP
2.32
XLogP3
1.8
Consensus LogP
2.25
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-1.89

Drug-likeness / Medicinal Chemistry

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

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