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

C11H15ClF3NO2S — CID 171217913

IUPAC(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc([C@@H](N)CCC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H14F3NO2S.ClH/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;1H/t10-;/m0./s1
InChIKeyLGTSXHZZQJUQPR-PPHPATTJSA-N
MW317.76 g/mol
LogP2.85
Rot. Bonds4

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

(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride (PubChem CID 171217913) has the molecular formula C11H15ClF3NO2S and a molecular weight of 317.76 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
PubChem CID171217913
Molecular FormulaC11H15ClF3NO2S
Molecular Weight317.76 g/mol
Exact Mass317.05
IUPAC Name(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
SMILESCS(=O)(=O)c1ccc([C@@H](N)CCC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H14F3NO2S.ClH/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;1H/t10-;/m0./s1
InChIKeyLGTSXHZZQJUQPR-PPHPATTJSA-N
XLogP2.85
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
1-(4-methylsulfonylphenyl)hexan-1-amine
CID 115837394
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
4-[(1R)-1-amino-4,4,4-trifluorobutyl]benzoic acid
CID 171198139

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride (CID 171217913) is (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride is CS(=O)(=O)c1ccc([C@@H](N)CCC(F)(F)F)cc1.Cl.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride?
The InChIKey is LGTSXHZZQJUQPR-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14F3NO2S.ClH/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;1H/t10-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride has a molecular weight of 317.76 g/mol, XLogP of 2.85, 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;hydrochloride is sourced from PubChem (CID 171217913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).