4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol

C11H15F2NO3S — CID 65189953

IUPAC4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CC(O)C(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-18(16,17)6-11(15)10(5-14)7-2-8(12)4-9(13)3-7/h2-4,10-11,15H,5-6,14H2,1H3
InChIKeyICHCGTVUUWTTQM-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.41
Rot. Bonds5

About 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol

4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol (PubChem CID 65189953) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol
PubChem CID65189953
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol
SMILESCS(=O)(=O)CC(O)C(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C11H15F2NO3S/c1-18(16,17)6-11(15)10(5-14)7-2-8(12)4-9(13)3-7/h2-4,10-11,15H,5-6,14H2,1H3
InChIKeyICHCGTVUUWTTQM-UHFFFAOYSA-N
XLogP0.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65427983
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CID 65189287
1-amino-2-(3,5-difluorophenyl)-4,4-dimethylhexan-3-ol
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2-(3,5-difluorophenyl)butane-1,3-diamine
CID 57152916
3-amino-2-(3,5-difluorophenyl)-1-(2-methylcyclopropyl)propan-1-ol
CID 65189712
2-amino-1-(3-fluoro-5-methylsulfonylphenyl)ethanol
CID 84696588
3-amino-2-(3,5-difluorophenyl)-1-(4-methoxyphenyl)propan-1-ol
CID 65189569
3-amino-2-(3,5-difluorophenyl)-1-(furan-2-yl)propan-1-ol
CID 65189521
3-amino-1-(5-chlorofuran-2-yl)-2-(3,5-difluorophenyl)propan-1-ol
CID 106690427
3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 81116828
1-amino-2-(3-fluorophenyl)hexan-3-ol
CID 65190033
(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
CID 94451384

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol?
The IUPAC name of 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol (CID 65189953) is 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol.
What is the SMILES notation for 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol?
The canonical SMILES for 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol is CS(=O)(=O)CC(O)C(CN)c1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol?
The InChIKey is ICHCGTVUUWTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-18(16,17)6-11(15)10(5-14)7-2-8(12)4-9(13)3-7/h2-4,10-11,15H,5-6,14H2,1H3.
What are the key properties of 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol?
4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol has a molecular weight of 279.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,5-difluorophenyl)-1-methylsulfonylbutan-2-ol is sourced from PubChem (CID 65189953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).