(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine

C10H11ClF3NS — CID 162376716

IUPAC(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine
SMILESN[C@H](CCl)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H11ClF3NS/c11-6-8(15)5-7-1-3-9(4-2-7)16-10(12,13)14/h1-4,8H,5-6,15H2/t8-/m0/s1
InChIKeyDAXVWSMCFLCXRT-QMMMGPOBSA-N
MW269.72 g/mol
LogP3.41
Rot. Bonds4

About (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine

(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine (PubChem CID 162376716) has the molecular formula C10H11ClF3NS and a molecular weight of 269.72 g/mol. Its IUPAC name is (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine
PubChem CID162376716
Molecular FormulaC10H11ClF3NS
Molecular Weight269.72 g/mol
Exact Mass269.03
IUPAC Name(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine
SMILESN[C@H](CCl)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H11ClF3NS/c11-6-8(15)5-7-1-3-9(4-2-7)16-10(12,13)14/h1-4,8H,5-6,15H2/t8-/m0/s1
InChIKeyDAXVWSMCFLCXRT-QMMMGPOBSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.72
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine 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

2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 170892191
2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
CID 22234991
1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
CID 67794201
(2S)-1-chloro-3-(4-methoxyphenyl)propan-2-amine
CID 89360253
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
CID 171207274
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
1-(4-chlorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627770
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
CID 86059227
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine (CID 162376716) is (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine is N[C@H](CCl)Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
The InChIKey is DAXVWSMCFLCXRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11ClF3NS/c11-6-8(15)5-7-1-3-9(4-2-7)16-10(12,13)14/h1-4,8H,5-6,15H2/t8-/m0/s1.
What are the key properties of (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine?
(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine has a molecular weight of 269.72 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 162376716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).