2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid

C12H13ClFNO3 — CID 61011677

IUPAC2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-2-6-15(7-10(16)17)12(18)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyFEIJMJRQNQLOHF-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.42
Rot. Bonds5

About 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid

2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid (PubChem CID 61011677) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid
PubChem CID61011677
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-2-6-15(7-10(16)17)12(18)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyFEIJMJRQNQLOHF-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-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
2-chloro-N-(2-chloroethyl)-N-ethyl-6-fluorobenzamide
CID 63394963
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-chloro-6-fluoro-N,N-bis(2-methoxyethyl)benzamide
CID 51074979
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
2-chloro-N-ethyl-6-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79381925
2-[(2,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 61195377
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetic acid
CID 61011390
2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
CID 81267588
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid (CID 61011677) is 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid?
The InChIKey is FEIJMJRQNQLOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-2-6-15(7-10(16)17)12(18)11-8(13)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid?
2-[(2-chloro-6-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-[(2-chloro-6-fluorobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 61011677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).