4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid

C13H15F2NO3 — CID 114217265

IUPAC4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid
SMILESCC(C)(C)CC(=O)Nc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)6-10(17)16-7-4-8(14)11(12(18)19)9(15)5-7/h4-5H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRXTWNNOHLCAJBE-UHFFFAOYSA-N
MW271.26 g/mol
LogP3.04
Rot. Bonds3

About 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid

4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid (PubChem CID 114217265) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid
PubChem CID114217265
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid
SMILESCC(C)(C)CC(=O)Nc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-13(2,3)6-10(17)16-7-4-8(14)11(12(18)19)9(15)5-7/h4-5H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyRXTWNNOHLCAJBE-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid (CID 114217265) is 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid is CC(C)(C)CC(=O)Nc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid?
The InChIKey is RXTWNNOHLCAJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(2,3)6-10(17)16-7-4-8(14)11(12(18)19)9(15)5-7/h4-5H,6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid?
4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid has a molecular weight of 271.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid is sourced from PubChem (CID 114217265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).