3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid

C13H15ClFNO3 — CID 114025721

IUPAC3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1ccc(Cl)c(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-3-16(8(2)6-12(17)18)13(19)9-4-5-10(14)11(15)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyWJLDWLPOGRMOPL-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.80
Rot. Bonds5

About 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid

3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid (PubChem CID 114025721) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
PubChem CID114025721
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)c1ccc(Cl)c(F)c1)C(C)CC(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-3-16(8(2)6-12(17)18)13(19)9-4-5-10(14)11(15)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyWJLDWLPOGRMOPL-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
3-[ethyl-(4-ethylbenzoyl)amino]butanoic acid
CID 62821555
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
CID 62821910
methyl 2-[(4-chloro-3-fluorobenzoyl)-propan-2-ylamino]acetate
CID 103876685
4-chloro-3-fluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 103876616
3-[ethyl-(1-methyl-2-oxopyridine-4-carbonyl)amino]butanoic acid
CID 55123665
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
3-amino-4-chloro-N-ethyl-N-propan-2-ylbenzamide
CID 43265294
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid (CID 114025721) is 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid is CCN(C(=O)c1ccc(Cl)c(F)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid?
The InChIKey is WJLDWLPOGRMOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-16(8(2)6-12(17)18)13(19)9-4-5-10(14)11(15)7-9/h4-5,7-8H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid?
3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid is sourced from PubChem (CID 114025721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).