2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H10F5NO3 — CID 82796858

IUPAC2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1ccc(F)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1F
InChIInChI=1S/C12H10F5NO3/c1-5-3-4-6(13)7(8(5)14)9(19)18-11(2,10(20)21)12(15,16)17/h3-4H,1-2H3,(H,18,19)(H,20,21)
InChIKeyCNWXQOAFANNAIW-UHFFFAOYSA-N
MW311.21 g/mol
LogP2.41
Rot. Bonds3

About 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 82796858) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID82796858
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Name2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1ccc(F)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1F
InChIInChI=1S/C12H10F5NO3/c1-5-3-4-6(13)7(8(5)14)9(19)18-11(2,10(20)21)12(15,16)17/h3-4H,1-2H3,(H,18,19)(H,20,21)
InChIKeyCNWXQOAFANNAIW-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-chloro-2-methylpropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816226
N-(1-amino-3-methylpentan-3-yl)-2,6-difluoro-3-methylbenzamide
CID 106164208
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
CID 82815896
2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
CID 82814647
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 81267773
3,3,3-trifluoro-2-methyl-2-(pyridine-4-carbonylamino)propanoic acid
CID 79795224

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 82796858) is 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1ccc(F)c(C(=O)NC(C)(C(=O)O)C(F)(F)F)c1F.
What is the InChIKey of 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is CNWXQOAFANNAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO3/c1-5-3-4-6(13)7(8(5)14)9(19)18-11(2,10(20)21)12(15,16)17/h3-4H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 311.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 82796858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).