4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid

C12H13ClFNO3 — CID 80538290

IUPAC4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-7(12(17)18)5-6-15-11(16)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNYRYDWHRGXZMCV-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.32
Rot. Bonds5

About 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid

4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80538290) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
PubChem CID80538290
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-7(12(17)18)5-6-15-11(16)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNYRYDWHRGXZMCV-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
2-chloro-N-[2-[(2,2-dichloroacetyl)amino]ethyl]-6-fluorobenzamide
CID 108575168
2-chloro-6-fluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64993974
2-chloro-N-(4-chloro-2-methylbutyl)-6-fluorobenzamide
CID 114306163
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921
2-chloro-6-fluoro-N-(2-methoxyethyl)benzamide
CID 17217215
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499
3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367390
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
3-[(2-chloro-6-fluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107187
3-[(2-chloro-6-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172745
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid (CID 80538290) is 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is NYRYDWHRGXZMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-7(12(17)18)5-6-15-11(16)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid?
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).