3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid

C12H13ClFNO3 — CID 81367390

IUPAC3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-12(2,11(17)18)6-15-10(16)9-7(13)4-3-5-8(9)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDDXNKUWKIAWWEJ-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.32
Rot. Bonds4

About 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 81367390) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID81367390
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-12(2,11(17)18)6-15-10(16)9-7(13)4-3-5-8(9)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDDXNKUWKIAWWEJ-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-6-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172745
2-chloro-N-(2-cyclopropyl-2-hydroxypropyl)-6-fluorobenzamide
CID 52992747
2-chloro-6-fluoro-N-(2-hydroxy-2-methyl-4-phenylbutyl)benzamide
CID 90498490
N-(3-amino-2,2-difluoropropyl)-2-chloro-6-fluorobenzamide
CID 114383783
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]acetate
CID 43423009
4-[(2-chloro-6-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538290
2-chloro-N-[2-(3,3-dimethylbutanoylamino)ethyl]-6-fluorobenzamide
CID 108575170
2-chloro-6-fluoro-N-[2-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 113090462
2-chloro-N-(cyanomethyl)-6-fluorobenzamide
CID 60894493
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921
2-chloro-6-fluoro-N-(2-methoxyethyl)benzamide
CID 17217215
2-chloro-N-[2-[(2,2-dichloroacetyl)amino]ethyl]-6-fluorobenzamide
CID 108575168

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 81367390) is 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is DDXNKUWKIAWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-12(2,11(17)18)6-15-10(16)9-7(13)4-3-5-8(9)14/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 81367390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).