3-(4-chlorobutanoylamino)-4-fluorobenzoic acid

C11H11ClFNO3 — CID 63307746

IUPAC3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
SMILESO=C(CCCCl)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11ClFNO3/c12-5-1-2-10(15)14-9-6-7(11(16)17)3-4-8(9)13/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyOVZYAIRSONWRNT-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.48
Rot. Bonds5

About 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid

3-(4-chlorobutanoylamino)-4-fluorobenzoic acid (PubChem CID 63307746) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
PubChem CID63307746
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
SMILESO=C(CCCCl)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H11ClFNO3/c12-5-1-2-10(15)14-9-6-7(11(16)17)3-4-8(9)13/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyOVZYAIRSONWRNT-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
3-(5-chloropentanoylamino)-4-fluorobenzamide
CID 43698667
5-chloro-N-(2,5-difluorophenyl)pentanamide
CID 28971528
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
5-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]pentanamide
CID 55143429
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
CID 60940783
N-(3-acetamido-4-fluorophenyl)-4-chlorobutanamide
CID 63309475
5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid (CID 63307746) is 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid is O=C(CCCCl)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid?
The InChIKey is OVZYAIRSONWRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c12-5-1-2-10(15)14-9-6-7(11(16)17)3-4-8(9)13/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17).
What are the key properties of 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid?
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid has a molecular weight of 259.66 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutanoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 63307746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).