2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid

C13H17F2NO4S — CID 65222176

IUPAC2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-8(2)9(12(17)18)7-16-10-5-3-4-6-11(10)21(19,20)13(14)15/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)
InChIKeyXYNZJCIVTCGUHS-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.45
Rot. Bonds7

About 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid

2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid (PubChem CID 65222176) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid
PubChem CID65222176
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O
InChIInChI=1S/C13H17F2NO4S/c1-8(2)9(12(17)18)7-16-10-5-3-4-6-11(10)21(19,20)13(14)15/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)
InChIKeyXYNZJCIVTCGUHS-UHFFFAOYSA-N
XLogP2.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid (CID 65222176) is 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid is CC(C)C(CNc1ccccc1S(=O)(=O)C(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid?
The InChIKey is XYNZJCIVTCGUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-8(2)9(12(17)18)7-16-10-5-3-4-6-11(10)21(19,20)13(14)15/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid?
2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethylsulfonyl)anilino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65222176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).