(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride

C10H9Cl2F3N2 — CID 171260024

IUPAC(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3N2.ClH/c11-8-2-1-6(9(16)3-4-15)5-7(8)10(12,13)14;/h1-2,5,9H,3,16H2;1H/t9-;/m0./s1
InChIKeyLYOACQZNOBSYGI-FVGYRXGTSA-N
MW285.10 g/mol
LogP3.69
Rot. Bonds2

About (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride

(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride (PubChem CID 171260024) has the molecular formula C10H9Cl2F3N2 and a molecular weight of 285.10 g/mol. Its IUPAC name is (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride
PubChem CID171260024
Molecular FormulaC10H9Cl2F3N2
Molecular Weight285.10 g/mol
Exact Mass284.01
IUPAC Name(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H8ClF3N2.ClH/c11-8-2-1-6(9(16)3-4-15)5-7(8)10(12,13)14;/h1-2,5,9H,3,16H2;1H/t9-;/m0./s1
InChIKeyLYOACQZNOBSYGI-FVGYRXGTSA-N
XLogP3.69
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171207674
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171207650
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 90190177
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171269007
(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methanamine
CID 138040700
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171234863
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248946

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride (CID 171260024) is (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride?
The InChIKey is LYOACQZNOBSYGI-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H8ClF3N2.ClH/c11-8-2-1-6(9(16)3-4-15)5-7(8)10(12,13)14;/h1-2,5,9H,3,16H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride?
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride has a molecular weight of 285.10 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride is sourced from PubChem (CID 171260024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).