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CAS 1213057-20-5 4-((S)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-PHENYLAMINE molecular structure lightbox
CAS RN: 1213057-20-5

4-((S)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-PHENYLAMINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260503 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1213057-20-5
  • Purity/Analytical Methods: >99.0%
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1213057-20-5 / 4-[(1S)-1-amino-2,2,2-trifluoroethyl]aniline

4-(1-Amino-2,2,2-trifluoroethyl)aniline | 4-(1-Amino-2,2,2-trifluoro-ethyl)-phenylamine | MFCD07374832

Standard CAS: 1213057-20-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213057-20-5
Multi CAS
Yes
Molecular Formula
C8H9F3N2
Molecular Weight
190.170000
Exact Mass
190.071783
SMILES
C1=CC(=CC=C1[C@@H](C(F)(F)F)N)N
InChI
InChI=1S/C8H9F3N2/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4,7H,12-13H2/t7-/m0/s1
InChIKey
OBHDPXUAHBSVPI-ZETCQYMHSA-N
Synonyms
4-(1-Amino-2,2,2-trifluoroethyl)aniline 4-(1-Amino-2,2,2-trifluoro-ethyl)-phenylamine MFCD07374832 4-(1-AMINO-2,2,2-TRIFLUOROETHYL)PHENYLAMINE 4-(1-AMINO-2,2,2-TRIFLUOROETHYL)BENZENAMINE

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.84
TPSA
52.04

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.2
Consensus LogP
1.55
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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