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

C10H9ClFNO3 — CID 80502955

IUPAC2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO3/c1-13(5-9(14)15)10(16)6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3,(H,14,15)
InChIKeyIVSZFNPJENXBOJ-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.64
Rot. Bonds3

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

2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid (PubChem CID 80502955) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
PubChem CID80502955
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFNO3/c1-13(5-9(14)15)10(16)6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3,(H,14,15)
InChIKeyIVSZFNPJENXBOJ-UHFFFAOYSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
3-chloro-4-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methylbenzamide
CID 91768563
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
3-chloro-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951301
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880057
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid (CID 80502955) is 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid?
The InChIKey is IVSZFNPJENXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-13(5-9(14)15)10(16)6-2-3-8(12)7(11)4-6/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid?
2-[(3-chloro-4-fluorobenzoyl)-methylamino]acetic acid has a molecular weight of 245.64 g/mol, XLogP of 1.64, 3 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)-methylamino]acetic acid is sourced from PubChem (CID 80502955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).