2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid

C13H13ClFNO3 — CID 54901316

IUPAC2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-2-16(8-13(18)19)12(17)6-4-9-3-5-11(15)10(14)7-9/h3-7H,2,8H2,1H3,(H,18,19)/b6-4+
InChIKeyPUMWVJQVYMUVIG-GQCTYLIASA-N
MW285.70 g/mol
LogP2.43
Rot. Bonds5

About 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid

2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid (PubChem CID 54901316) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
PubChem CID54901316
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3/c1-2-16(8-13(18)19)12(17)6-4-9-3-5-11(15)10(14)7-9/h3-7H,2,8H2,1H3,(H,18,19)/b6-4+
InChIKeyPUMWVJQVYMUVIG-GQCTYLIASA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263049
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
CID 107434261
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568428

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid (CID 54901316) is 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
The InChIKey is PUMWVJQVYMUVIG-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-2-16(8-13(18)19)12(17)6-4-9-3-5-11(15)10(14)7-9/h3-7H,2,8H2,1H3,(H,18,19)/b6-4+.
What are the key properties of 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid?
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid has a molecular weight of 285.70 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid is sourced from PubChem (CID 54901316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).