2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid

C12H13ClFNO3 — CID 65217744

IUPAC2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(13)3-4-10(9)14/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyLGHRJYCRYBBYPJ-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.32
Rot. Bonds5

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

2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid (PubChem CID 65217744) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
PubChem CID65217744
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(13)3-4-10(9)14/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyLGHRJYCRYBBYPJ-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

2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
5-[(5-chloro-2-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 82009047
5-chloro-N-[(2R)-2-(ethylamino)propyl]-2-fluorobenzamide;hydrochloride
CID 120651308
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
5-chloro-N-(2,3-dihydroxypropyl)-2-fluorobenzamide
CID 66175370
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
2-[[(5-chloro-2-iodobenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103791345
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
CID 107938080
5-chloro-2-fluoro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47031099

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid (CID 65217744) is 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid?
The InChIKey is LGHRJYCRYBBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-2-7(12(17)18)6-15-11(16)9-5-8(13)3-4-10(9)14/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid?
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic 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 2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65217744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).