2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid

C13H14ClFN2O3 — CID 79277217

IUPAC2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O3/c1-2-5-17(8-13(19)20)7-12(18)16-9-3-4-11(15)10(14)6-9/h2-4,6H,1,5,7-8H2,(H,16,18)(H,19,20)
InChIKeyIXKQZFHPRCQOHO-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.99
Rot. Bonds7

About 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid

2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid (PubChem CID 79277217) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
PubChem CID79277217
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O3/c1-2-5-17(8-13(19)20)7-12(18)16-9-3-4-11(15)10(14)6-9/h2-4,6H,1,5,7-8H2,(H,16,18)(H,19,20)
InChIKeyIXKQZFHPRCQOHO-UHFFFAOYSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 54818050
2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]-prop-2-enylamino]acetic acid
CID 79269937
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
N-(3-chloro-4-fluorophenyl)-2-prop-2-enylsulfanylacetamide
CID 3393731
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275847
methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate
CID 55819309
3-[[4-(3-chloro-4-fluoroanilino)-4-oxobutanoyl]amino]propanoic acid
CID 50985332
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(3-chloro-4-fluorophenyl)-2-[2-hydroxyethyl(2-methoxyethyl)amino]acetamide
CID 115641285

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid (CID 79277217) is 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The InChIKey is IXKQZFHPRCQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-2-5-17(8-13(19)20)7-12(18)16-9-3-4-11(15)10(14)6-9/h2-4,6H,1,5,7-8H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid?
2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid has a molecular weight of 300.72 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).