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

C11H12ClFN2O3 — CID 55085967

IUPAC2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2O3/c1-15(6-10(16)17)11(18)14-5-7-2-3-9(13)8(12)4-7/h2-4H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyYPTBXOFKOBWRIT-UHFFFAOYSA-N
MW274.68 g/mol
LogP1.71
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid (PubChem CID 55085967) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid
PubChem CID55085967
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN2O3/c1-15(6-10(16)17)11(18)14-5-7-2-3-9(13)8(12)4-7/h2-4H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyYPTBXOFKOBWRIT-UHFFFAOYSA-N
XLogP1.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid (CID 55085967) is 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid?
The InChIKey is YPTBXOFKOBWRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-15(6-10(16)17)11(18)14-5-7-2-3-9(13)8(12)4-7/h2-4H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid has a molecular weight of 274.68 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-methylamino]acetic acid is sourced from PubChem (CID 55085967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).