3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid

C13H15ClFNO3 — CID 114025747

IUPAC3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1ccc(Cl)c(F)c1)CC(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-2-8(5-12(17)18)7-16-13(19)9-3-4-10(14)11(15)6-9/h3-4,6,8H,2,5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyXHASDGUHFYRJJN-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.71
Rot. Bonds6

About 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid

3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid (PubChem CID 114025747) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
PubChem CID114025747
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1ccc(Cl)c(F)c1)CC(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-2-8(5-12(17)18)7-16-13(19)9-3-4-10(14)11(15)6-9/h3-4,6,8H,2,5,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyXHASDGUHFYRJJN-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
N-(2-bromobutyl)-4-chloro-3-fluorobenzamide
CID 107994206
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
4-chloro-N-[2-(2-chloroethyl)pentyl]-3-fluorobenzamide
CID 106117571
3-[[(4-propan-2-ylbenzoyl)amino]methyl]pentanoic acid
CID 81065974
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864
3-[[(4-hydroxybenzoyl)amino]methyl]pentanoic acid
CID 81067009
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
3-[[(2,6-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 81066303
4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid (CID 114025747) is 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid is CCC(CNC(=O)c1ccc(Cl)c(F)c1)CC(=O)O.
What is the InChIKey of 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid?
The InChIKey is XHASDGUHFYRJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-2-8(5-12(17)18)7-16-13(19)9-3-4-10(14)11(15)6-9/h3-4,6,8H,2,5,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid?
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 114025747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).