3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid

C12H12ClF2NO3 — CID 64672306

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c1-12(2,5-10(17)18)16-11(19)6-3-8(14)9(15)4-7(6)13/h3-4H,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKCFKSFPOMOVVQK-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.60
Rot. Bonds4

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid

3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64672306) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID64672306
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c1-12(2,5-10(17)18)16-11(19)6-3-8(14)9(15)4-7(6)13/h3-4H,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKCFKSFPOMOVVQK-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4,5-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115870194
2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79807166
2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791903
N-(1-amino-2-methylpropan-2-yl)-2,4-dichloro-5-fluorobenzamide;hydrochloride
CID 119521536
2-chloro-4,5-difluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64556023
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
4-chloro-2,5-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82771628
3-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 115298547
3-[(3,6-dichloropyridazine-4-carbonyl)amino]-3-methylbutanoic acid
CID 64673044
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid (CID 64672306) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is KCFKSFPOMOVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-12(2,5-10(17)18)16-11(19)6-3-8(14)9(15)4-7(6)13/h3-4H,5H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 291.68 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).