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

C12H12ClF2NO3 — CID 82782525

IUPAC4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(F)c(Cl)cc1F)CC(=O)O
InChIInChI=1S/C12H12ClF2NO3/c1-6(2-11(17)18)5-16-12(19)7-3-10(15)8(13)4-9(7)14/h3-4,6H,2,5H2,1H3,(H,16,19)(H,17,18)
InChIKeyQFJBUGYZKCKFGY-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.46
Rot. Bonds5

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

4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 82782525) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID82782525
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cc(F)c(Cl)cc1F)CC(=O)O
InChIInChI=1S/C12H12ClF2NO3/c1-6(2-11(17)18)5-16-12(19)7-3-10(15)8(13)4-9(7)14/h3-4,6H,2,5H2,1H3,(H,16,19)(H,17,18)
InChIKeyQFJBUGYZKCKFGY-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.46
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

4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
4-chloro-2,5-difluoro-N-(2-hydroxypropyl)benzamide
CID 82771930
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
4-chloro-2,5-difluoro-N-(2-hydroxypentyl)benzamide
CID 115869290
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-chloro-2,5-difluorobenzamide
CID 82772683
N-(3-amino-2-hydroxy-3-oxopropyl)-4-chloro-2,5-difluorobenzamide
CID 106165772
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
2,4-dichloro-5-fluoro-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102914643
N-(5-bromo-4-methylpentyl)-4-chloro-2,5-difluorobenzamide
CID 106157596
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid (CID 82782525) is 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1cc(F)c(Cl)cc1F)CC(=O)O.
What is the InChIKey of 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is QFJBUGYZKCKFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-6(2-11(17)18)5-16-12(19)7-3-10(15)8(13)4-9(7)14/h3-4,6H,2,5H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid?
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 291.68 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 82782525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).