3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid

C13H15ClFNO3 — CID 106703685

IUPAC3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFNO3/c1-2-3-9(7-12(17)18)16-13(19)8-4-5-10(14)11(15)6-8/h4-6,9H,2-3,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyVMSXKDQJHHUCNW-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.85
Rot. Bonds6

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

3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid (PubChem CID 106703685) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
PubChem CID106703685
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFNO3/c1-2-3-9(7-12(17)18)16-13(19)8-4-5-10(14)11(15)6-8/h4-6,9H,2-3,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyVMSXKDQJHHUCNW-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107994226
N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107987793
3-[(2-chloropyridine-4-carbonyl)amino]hexanoic acid
CID 103925925
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
4-chloro-N-[2-(2-chloroethyl)pentyl]-3-fluorobenzamide
CID 106117571
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
3-chloro-N-hexan-3-yl-4-hydroxybenzamide
CID 62046987
N-(1-aminopentan-2-yl)-4-bromo-3-fluorobenzamide
CID 65190911
4-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107994502
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid?
The IUPAC name of 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid (CID 106703685) is 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid is CCCC(CC(=O)O)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid?
The InChIKey is VMSXKDQJHHUCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-2-3-9(7-12(17)18)16-13(19)8-4-5-10(14)11(15)6-8/h4-6,9H,2-3,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid?
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.85, 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]hexanoic acid is sourced from PubChem (CID 106703685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).