2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H8F5NO3 — CID 79796236

IUPAC2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(F)cc(F)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8F5NO3/c1-10(9(19)20,11(14,15)16)17-8(18)5-2-6(12)4-7(13)3-5/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyJBFOMPXHWABXAU-UHFFFAOYSA-N
MW297.18 g/mol
LogP2.10
Rot. Bonds3

About 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79796236) has the molecular formula C11H8F5NO3 and a molecular weight of 297.18 g/mol. Its IUPAC name is 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79796236
Molecular FormulaC11H8F5NO3
Molecular Weight297.18 g/mol
Exact Mass297.04
IUPAC Name2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(F)cc(F)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8F5NO3/c1-10(9(19)20,11(14,15)16)17-8(18)5-2-6(12)4-7(13)3-5/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyJBFOMPXHWABXAU-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
3,3,3-trifluoro-2-methyl-2-[(3-methylbenzoyl)amino]propanoic acid
CID 79796397
3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 79796230
3,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43390562
2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791903
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 82796858
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 79792056
3-[(3,5-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172560
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79796236) is 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cc(F)cc(F)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JBFOMPXHWABXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5NO3/c1-10(9(19)20,11(14,15)16)17-8(18)5-2-6(12)4-7(13)3-5/h2-4H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 297.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79796236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).