2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid

C12H11ClFNO3 — CID 81454566

IUPAC2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H11ClFNO3/c1-2-6-15(7-10(16)17)12(18)8-4-3-5-9(14)11(8)13/h2-5H,1,6-7H2,(H,16,17)
InChIKeyRPYJBYBNRJYDNL-UHFFFAOYSA-N
MW271.68 g/mol
LogP2.19
Rot. Bonds5

About 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid

2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 81454566) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.68 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
PubChem CID81454566
Molecular FormulaC12H11ClFNO3
Molecular Weight271.68 g/mol
Exact Mass271.04
IUPAC Name2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C12H11ClFNO3/c1-2-6-15(7-10(16)17)12(18)8-4-3-5-9(14)11(8)13/h2-5H,1,6-7H2,(H,16,17)
InChIKeyRPYJBYBNRJYDNL-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.68
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichloro-5-fluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79262329
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
2-[[2-(2-aminoethyl)benzoyl]-prop-2-enylamino]acetic acid
CID 79264345
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[[2-[(2-fluorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79265565
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
2-[prop-2-enyl-[2-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
CID 79263048
1-(2-chloro-3-fluorophenyl)but-3-en-1-one
CID 114964267
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
2-[[2-[(2-chlorobenzoyl)amino]acetyl]-prop-2-enylamino]acetic acid
CID 79264733
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037
N-(2-amino-2-sulfanylideneethyl)-2-chloro-N-ethyl-3-fluorobenzamide
CID 81454050

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid (CID 81454566) is 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is RPYJBYBNRJYDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-2-6-15(7-10(16)17)12(18)8-4-3-5-9(14)11(8)13/h2-5H,1,6-7H2,(H,16,17).
What are the key properties of 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid?
2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 271.68 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorobenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 81454566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).