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

C11H11ClFNO3 — CID 82875630

IUPAC2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-2-14(6-10(15)16)11(17)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyDVDJQYKZRLDWFG-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.03
Rot. Bonds4

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

2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid (PubChem CID 82875630) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
PubChem CID82875630
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-2-14(6-10(15)16)11(17)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,15,16)
InChIKeyDVDJQYKZRLDWFG-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-ethyl-4-fluorobenzamide
CID 82875675
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
CID 80502955
3-chloro-N-ethyl-4-fluoro-N-prop-2-ynylbenzamide
CID 81435072
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
2-[(2-amino-2-oxoethyl)-(4-chloro-3-fluorobenzoyl)amino]acetic acid
CID 107998136
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid (CID 82875630) is 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid?
The InChIKey is DVDJQYKZRLDWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-2-14(6-10(15)16)11(17)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid?
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid has a molecular weight of 259.66 g/mol, XLogP of 2.03, 4 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)-ethylamino]acetic acid is sourced from PubChem (CID 82875630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).