2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid

C12H13ClFNO3 — CID 82875631

IUPAC2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO3/c1-2-5-15(7-11(16)17)12(18)8-3-4-10(14)9(13)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,17)
InChIKeyWFCGTMNYOKIOQZ-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.42
Rot. Bonds5

About 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid

2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid (PubChem CID 82875631) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
PubChem CID82875631
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO3/c1-2-5-15(7-11(16)17)12(18)8-3-4-10(14)9(13)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,17)
InChIKeyWFCGTMNYOKIOQZ-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
N-(3-amino-2,2-dimethylpropyl)-3-chloro-4-fluoro-N-propylbenzamide
CID 82878831
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
4-fluoro-3-methyl-N,N-dipropylbenzamide
CID 63212171
2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205061
2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid
CID 61011677
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid (CID 82875631) is 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid?
The InChIKey is WFCGTMNYOKIOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-2-5-15(7-11(16)17)12(18)8-3-4-10(14)9(13)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid?
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid has a molecular weight of 273.69 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 82875631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).