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CAS 101055-00-9 2-Butanamine, 4,4,4-trifluoro-, hydrochloride, (S)- (9CI) molecular structure lightbox
CAS RN: 101055-00-9

2-Butanamine, 4,4,4-trifluoro-, hydrochloride, (S)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101055-00-9
  • Purity/Analytical Methods: >99.0%
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101055-00-9 / (2S)-4,4,4-trifluorobutan-2-amine;hydrochloride

4,4,4-trifluorobutan-2-amine hydrochloride | MFCD25371770 | 4,4,4-trifluorobutan-2-amine;hydrochloride

Standard CAS: 101055-00-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101055-00-9
Multi CAS
Yes
Molecular Formula
C4H9ClF3N
Molecular Weight
163.570000
Exact Mass
163.037562
SMILES
C[C@@H](CC(F)(F)F)N.Cl
InChI
InChI=1S/C4H8F3N.ClH/c1-3(8)2-4(5,6)7;/h3H,2,8H2,1H3;1H/t3-;/m0./s1
InChIKey
UNUPCHYIHXMCLJ-DFWYDOINSA-N
Synonyms
4,4,4-trifluorobutan-2-amine hydrochloride MFCD25371770 4,4,4-trifluorobutan-2-amine;hydrochloride 3,3,3-Trifluoro-1-methylpropylamine hydrochloride 4,4,4-Trifluoro-2-butylamine Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.57
TPSA
26.02

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.71
Consensus LogP
1.64
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.51

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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