2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

C12H14F3NO4S — CID 3085939

IUPAC2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-13)16-12(18)11(14)15/h2-5,9-11,17H,6H2,1H3,(H,16,18)
InChIKeyKPIOOHZQMFRXOY-UHFFFAOYSA-N
MW325.31 g/mol
LogP0.84
Rot. Bonds6

About 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide (PubChem CID 3085939) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
PubChem CID3085939
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-13)16-12(18)11(14)15/h2-5,9-11,17H,6H2,1H3,(H,16,18)
InChIKeyKPIOOHZQMFRXOY-UHFFFAOYSA-N
XLogP0.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide (CID 3085939) is 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide is CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(F)F)cc1.
What is the InChIKey of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
The InChIKey is KPIOOHZQMFRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-13)16-12(18)11(14)15/h2-5,9-11,17H,6H2,1H3,(H,16,18).
What are the key properties of 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide?
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide has a molecular weight of 325.31 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 3085939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).