6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid

C13H15ClFNO3 — CID 16782062

IUPAC6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c14-11-8-9(15)5-6-10(11)13(19)16-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,16,19)(H,17,18)
InChIKeyNCTPJTSYQQIJAT-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.85
Rot. Bonds7

About 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid

6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid (PubChem CID 16782062) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
PubChem CID16782062
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H15ClFNO3/c14-11-8-9(15)5-6-10(11)13(19)16-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,16,19)(H,17,18)
InChIKeyNCTPJTSYQQIJAT-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
8-[(2-amino-5-fluorobenzoyl)amino]octanoic acid
CID 54514696
4-[(4-fluoro-2-hydroxybenzoyl)amino]butanoic acid
CID 107013327
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-4-fluorobenzamide
CID 62666116
3-[2-[(2-chloro-4-fluorobenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167885696
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
8-[(2-chloro-6-fluorobenzoyl)amino]octanoic acid
CID 10663193
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
8-[[5-fluoro-2-(methanesulfonamido)benzoyl]amino]octanoic acid
CID 120535606
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid (CID 16782062) is 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid?
The InChIKey is NCTPJTSYQQIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c14-11-8-9(15)5-6-10(11)13(19)16-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,16,19)(H,17,18).
What are the key properties of 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid?
6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 16782062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).