2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid

C12H13ClFNO3 — CID 79792917

IUPAC2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-3-12(2,11(17)18)15-10(16)8-6-7(13)4-5-9(8)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWDQBAGAWAYAJMI-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.46
Rot. Bonds4

About 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid

2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 79792917) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
PubChem CID79792917
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-3-12(2,11(17)18)15-10(16)8-6-7(13)4-5-9(8)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWDQBAGAWAYAJMI-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974
methyl (2S)-2-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbutanoate
CID 94810009
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoic acid
CID 43618517
2-[(5-chloropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 79793461
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
2-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methylbutanoic acid
CID 79792646
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
4-chloro-2-fluoro-N-(3-hydroxy-2-methylbutan-2-yl)benzamide
CID 115884638

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid (CID 79792917) is 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is WDQBAGAWAYAJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-3-12(2,11(17)18)15-10(16)8-6-7(13)4-5-9(8)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid?
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).