4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid

C13H16FNO2 — CID 77074204

IUPAC4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid
SMILESCCN(CC=C(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-3-15(9-8-10(2)13(16)17)12-6-4-11(14)5-7-12/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyQFFVWIVACLLIAB-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.68
Rot. Bonds5

About 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid

4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid (PubChem CID 77074204) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid
PubChem CID77074204
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid
SMILESCCN(CC=C(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-3-15(9-8-10(2)13(16)17)12-6-4-11(14)5-7-12/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyQFFVWIVACLLIAB-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid (CID 77074204) is 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid is CCN(CC=C(C)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid?
The InChIKey is QFFVWIVACLLIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-3-15(9-8-10(2)13(16)17)12-6-4-11(14)5-7-12/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid?
4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethyl-4-fluoroanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).