(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine

C9H12ClFN2 — CID 171222588

IUPAC(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
SMILESNCC[C@H](N)c1cccc(F)c1Cl
InChIInChI=1S/C9H12ClFN2/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3,8H,4-5,12-13H2/t8-/m0/s1
InChIKeyWLNRXCIIBKWPHE-QMMMGPOBSA-N
MW202.66 g/mol
LogP1.83
Rot. Bonds3

About (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine

(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine (PubChem CID 171222588) has the molecular formula C9H12ClFN2 and a molecular weight of 202.66 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
PubChem CID171222588
Molecular FormulaC9H12ClFN2
Molecular Weight202.66 g/mol
Exact Mass202.07
IUPAC Name(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
SMILESNCC[C@H](N)c1cccc(F)c1Cl
InChIInChI=1S/C9H12ClFN2/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3,8H,4-5,12-13H2/t8-/m0/s1
InChIKeyWLNRXCIIBKWPHE-QMMMGPOBSA-N
XLogP1.83
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(2-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)-3-phenylpropan-1-amine
CID 54088425
(1S)-1-(2-chloro-3-fluorophenyl)hexan-1-amine
CID 171222601
1-(2-chloro-3-fluorophenyl)-3-cyclopropylpropan-1-amine
CID 104995027
(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
(1R)-1-(2,3-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171204529
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
CID 131303986
(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
CID 130986814
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228970
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
1-(2-chloro-3-fluorophenyl)-2-(3-chloro-2-fluorophenyl)ethanamine
CID 102866438
1-(2-chloro-3-fluorophenyl)pent-3-yn-1-amine
CID 115819719

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
The IUPAC name of (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine (CID 171222588) is (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine.
What is the SMILES notation for (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
The canonical SMILES for (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine is NCC[C@H](N)c1cccc(F)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
The InChIKey is WLNRXCIIBKWPHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12ClFN2/c10-9-6(8(13)4-5-12)2-1-3-7(9)11/h1-3,8H,4-5,12-13H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine?
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine has a molecular weight of 202.66 g/mol, XLogP of 1.83, 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-fluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 171222588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).