![CAS 2138165-87-2 CYCLOPROPYL[3-(TRIFLUOROMETHYL)PHENYL]METHANAMINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2138165-87-2.png)
CAS RN: 2138165-87-2
CYCLOPROPYL[3-(TRIFLUOROMETHYL)PHENYL]METHANAMINE HYDROCHLORIDE
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- Product code: starshine_CAS2138165-87-2
- Purity/Analytical Methods: >99.0%
2138165-87-2 / cyclopropyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
Basic Information
CAS
2138165-87-2
Multi CAS
No
Molecular Formula
C11H13ClF3N
Molecular Weight
251.670000
Exact Mass
251.068862
SMILES
C1CC1C(C2=CC(=CC=C2)C(F)(F)F)N.Cl
InChI
InChI=1S/C11H12F3N.ClH/c12-11(13,14)9-3-1-2-8(6-9)10(15)7-4-5-7;/h1-3,6-7,10H,4-5,15H2;1H
InChIKey
AEYXRMSWSQYWIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.34
TPSA
26.02
LogP / Solubility
WLOGP
3.54
MLOGP
3.12
XLogP3
3.54
Consensus LogP
3.4
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74
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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