2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13ClFNO3 — CID 106703244

IUPAC2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc(Cl)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-12(2,11(17)18)15(3)10(16)7-4-5-8(13)9(14)6-7/h4-6H,1-3H3,(H,17,18)
InChIKeyAWMAJTAELLAXNK-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.41
Rot. Bonds3

About 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid

2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 106703244) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID106703244
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc(Cl)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-12(2,11(17)18)15(3)10(16)7-4-5-8(13)9(14)6-7/h4-6H,1-3H3,(H,17,18)
InChIKeyAWMAJTAELLAXNK-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 103219075
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
4-chloro-3-fluorobenzoic acid
CID 2736536
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
2-[(6-chloropyridine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62818473
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
4-chloro-3-fluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 103876616
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
3-[(4-chloro-3-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107997969
2-[(2-amino-2-oxoethyl)-(4-chloro-3-fluorobenzoyl)amino]acetic acid
CID 107998136
2-[(3-methoxy-4-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817918
4-chloro-3-fluoro-N-methyl-N-prop-2-ynylbenzamide
CID 100610965

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid (CID 106703244) is 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1ccc(Cl)c(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is AWMAJTAELLAXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-12(2,11(17)18)15(3)10(16)7-4-5-8(13)9(14)6-7/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 106703244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).