3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid

C12H12F3NO3 — CID 79749914

IUPAC3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO3/c1-12(2,5-8(17)18)16-11(19)6-3-4-7(13)10(15)9(6)14/h3-4H,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyUFCZIOAZSKRNKW-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.09
Rot. Bonds4

About 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid

3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid (PubChem CID 79749914) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
PubChem CID79749914
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3NO3/c1-12(2,5-8(17)18)16-11(19)6-3-4-7(13)10(15)9(6)14/h3-4H,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyUFCZIOAZSKRNKW-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749694
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
3-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 115298547
N-(1-chloro-2-methylbutan-2-yl)-2,3,4-trifluorobenzamide
CID 114303732
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
N-[3-(chloromethyl)pentan-3-yl]-2,3,4-trifluorobenzamide
CID 114304552
3-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 64671902
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
3-[(4-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 81283508
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid (CID 79749914) is 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
The InChIKey is UFCZIOAZSKRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-12(2,5-8(17)18)16-11(19)6-3-4-7(13)10(15)9(6)14/h3-4H,5H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid?
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 79749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).