(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine

C10H13F2NO2S — CID 171312805

IUPAC(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
SMILESCS(=O)(=O)c1ccc([C@@H](N)CC(F)F)cc1
InChIInChI=1S/C10H13F2NO2S/c1-16(14,15)8-4-2-7(3-5-8)9(13)6-10(11)12/h2-5,9-10H,6,13H2,1H3/t9-/m0/s1
InChIKeyOZNBPKXAPBYVQL-VIFPVBQESA-N
MW249.28 g/mol
LogP1.75
Rot. Bonds4

About (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine

(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine (PubChem CID 171312805) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
PubChem CID171312805
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
SMILESCS(=O)(=O)c1ccc([C@@H](N)CC(F)F)cc1
InChIInChI=1S/C10H13F2NO2S/c1-16(14,15)8-4-2-7(3-5-8)9(13)6-10(11)12/h2-5,9-10H,6,13H2,1H3/t9-/m0/s1
InChIKeyOZNBPKXAPBYVQL-VIFPVBQESA-N
XLogP1.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171198392
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397
(1R)-3,3,3-trifluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198393
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217912
(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
CID 131389625
(1S)-4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171217913
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
1-(4-methylsulfonylphenyl)hexan-1-amine
CID 115837394
1-(4-methylsulfonylphenyl)pentan-1-amine;hydrochloride
CID 162344236

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine (CID 171312805) is (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine is CS(=O)(=O)c1ccc([C@@H](N)CC(F)F)cc1.
What is the InChIKey of (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine?
The InChIKey is OZNBPKXAPBYVQL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F2NO2S/c1-16(14,15)8-4-2-7(3-5-8)9(13)6-10(11)12/h2-5,9-10H,6,13H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine?
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine has a molecular weight of 249.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine is sourced from PubChem (CID 171312805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).