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

C18H22FNO3S — CID 140863112

IUPAC3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NCCc2ccccc2)cc1
InChIInChI=1S/C18H22FNO3S/c1-24(22,23)16-9-7-15(8-10-16)18(21)17(13-19)20-12-11-14-5-3-2-4-6-14/h2-10,17-18,20-21H,11-13H2,1H3
InChIKeyULLWRUVOWUBNNY-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.29
Rot. Bonds8

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

3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol (PubChem CID 140863112) has the molecular formula C18H22FNO3S and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol.

Molecular Properties

Compound Name3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol
PubChem CID140863112
Molecular FormulaC18H22FNO3S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NCCc2ccccc2)cc1
InChIInChI=1S/C18H22FNO3S/c1-24(22,23)16-9-7-15(8-10-16)18(21)17(13-19)20-12-11-14-5-3-2-4-6-14/h2-10,17-18,20-21H,11-13H2,1H3
InChIKeyULLWRUVOWUBNNY-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol?
The IUPAC name of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol (CID 140863112) is 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol.
What is the SMILES notation for 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol?
The canonical SMILES for 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol is CS(=O)(=O)c1ccc(C(O)C(CF)NCCc2ccccc2)cc1.
What is the InChIKey of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol?
The InChIKey is ULLWRUVOWUBNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3S/c1-24(22,23)16-9-7-15(8-10-16)18(21)17(13-19)20-12-11-14-5-3-2-4-6-14/h2-10,17-18,20-21H,11-13H2,1H3.
What are the key properties of 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol?
3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol has a molecular weight of 351.44 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4-methylsulfonylphenyl)-2-(2-phenylethylamino)propan-1-ol is sourced from PubChem (CID 140863112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).