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CAS 111595-55-2 2-amino-1-(2-(trifluoromethyl)phenyl)ethanone hydrochloride molecular structure lightbox
CAS RN: 111595-55-2

2-amino-1-(2-(trifluoromethyl)phenyl)ethanone hydrochloride

  • Product code: SSC-012218
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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
  • 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 111595-55-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

111595-55-2 / 2-amino-1-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride

2-AMINO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHANONE HYDROCHLORIDE | MFCD18382543 | 2-amino-1-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride

Standard CAS: 111595-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111595-55-2
Multi CAS
No
Molecular Formula
C9H9ClF3NO
Molecular Weight
239.620000
Exact Mass
239.032476
SMILES
C1=CC=C(C(=C1)C(=O)CN)C(F)(F)F.Cl
InChI
InChI=1S/C9H8F3NO.ClH/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13;/h1-4H,5,13H2;1H
InChIKey
ZWPSZPZGWRCFIR-UHFFFAOYSA-N
Synonyms
2-AMINO-1-(2-(TRIFLUOROMETHYL)PHENYL)ETHANONE HYDROCHLORIDE MFCD18382543 2-amino-1-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride 2-amino-1-[2-(trifluoromethyl)phenyl]ethan-1-one hydrochloride 2-amino-1-[2-(trifluoromethyl)phenyl]ethanone hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.08
TPSA
43.09

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.57

Drug-likeness / Medicinal Chemistry

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

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