2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol

C17H20FNO3S — CID 175048818

IUPAC2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NCc2ccccc2)cc1
InChIInChI=1S/C17H20FNO3S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(11-18)19-12-13-5-3-2-4-6-13/h2-10,16-17,19-20H,11-12H2,1H3
InChIKeyXPTZVPQAQFVCBE-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.25
Rot. Bonds7

About 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol

2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (PubChem CID 175048818) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
PubChem CID175048818
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC Name2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NCc2ccccc2)cc1
InChIInChI=1S/C17H20FNO3S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(11-18)19-12-13-5-3-2-4-6-13/h2-10,16-17,19-20H,11-12H2,1H3
InChIKeyXPTZVPQAQFVCBE-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol (CID 175048818) is 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is CS(=O)(=O)c1ccc(C(O)C(CF)NCc2ccccc2)cc1.
What is the InChIKey of 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
The InChIKey is XPTZVPQAQFVCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(11-18)19-12-13-5-3-2-4-6-13/h2-10,16-17,19-20H,11-12H2,1H3.
What are the key properties of 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol?
2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol has a molecular weight of 337.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 175048818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).