(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine

C10H12ClF3N2 — CID 171228970

IUPAC(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESNCC[C@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H12ClF3N2/c11-9-6(8(16)4-5-15)2-1-3-7(9)10(12,13)14/h1-3,8H,4-5,15-16H2/t8-/m0/s1
InChIKeyOBWMUTDUAJQYOV-QMMMGPOBSA-N
MW252.67 g/mol
LogP2.71
Rot. Bonds3

About (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine

(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 171228970) has the molecular formula C10H12ClF3N2 and a molecular weight of 252.67 g/mol. Its IUPAC name is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID171228970
Molecular FormulaC10H12ClF3N2
Molecular Weight252.67 g/mol
Exact Mass252.06
IUPAC Name(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESNCC[C@H](N)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H12ClF3N2/c11-9-6(8(16)4-5-15)2-1-3-7(9)10(12,13)14/h1-3,8H,4-5,15-16H2/t8-/m0/s1
InChIKeyOBWMUTDUAJQYOV-QMMMGPOBSA-N
XLogP2.71
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine 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

1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171229007
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
1-[2-chloro-3-(trifluoromethyl)phenyl]ethanamine
CID 78001930
(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
ethyl (3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 171209430
3-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829262
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311801
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine (CID 171228970) is (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine is NCC[C@H](N)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is OBWMUTDUAJQYOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12ClF3N2/c11-9-6(8(16)4-5-15)2-1-3-7(9)10(12,13)14/h1-3,8H,4-5,15-16H2/t8-/m0/s1.
What are the key properties of (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine?
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 252.67 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 171228970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).