(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine

C11H14F3NO2S — CID 171217912

IUPAC(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
SMILESCS(=O)(=O)c1ccc([C@@H](N)CCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2S/c1-18(16,17)9-4-2-8(3-5-9)10(15)6-7-11(12,13)14/h2-5,10H,6-7,15H2,1H3/t10-/m0/s1
InChIKeyMVQHMMMCSDIJED-JTQLQIEISA-N
MW281.30 g/mol
LogP2.43
Rot. Bonds4

About (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine

(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine (PubChem CID 171217912) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
PubChem CID171217912
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
SMILESCS(=O)(=O)c1ccc([C@@H](N)CCC(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO2S/c1-18(16,17)9-4-2-8(3-5-9)10(15)6-7-11(12,13)14/h2-5,10H,6-7,15H2,1H3/t10-/m0/s1
InChIKeyMVQHMMMCSDIJED-JTQLQIEISA-N
XLogP2.43
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-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

(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171217913
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
1-(4-methylsulfonylphenyl)hexan-1-amine
CID 115837394
1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine (CID 171217912) is (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine is CS(=O)(=O)c1ccc([C@@H](N)CCC(F)(F)F)cc1.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine?
The InChIKey is MVQHMMMCSDIJED-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-18(16,17)9-4-2-8(3-5-9)10(15)6-7-11(12,13)14/h2-5,10H,6-7,15H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine?
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine has a molecular weight of 281.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 171217912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).