(E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide

C13H14FNO2 — CID 155510579

IUPAC(E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide
SMILESCCN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-3-15(2)13(17)9-8-12(16)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3/b9-8+
InChIKeyJTILRPAQNASSOH-CMDGGOBGSA-N
MW235.26 g/mol
LogP2.04
Rot. Bonds4

About (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide

(E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide (PubChem CID 155510579) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide
PubChem CID155510579
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide
SMILESCCN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-3-15(2)13(17)9-8-12(16)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3/b9-8+
InChIKeyJTILRPAQNASSOH-CMDGGOBGSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
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 (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide (CID 155510579) is (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide is CCN(C)C(=O)/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide?
The InChIKey is JTILRPAQNASSOH-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-3-15(2)13(17)9-8-12(16)10-4-6-11(14)7-5-10/h4-9H,3H2,1-2H3/b9-8+.
What are the key properties of (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide?
(E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide has a molecular weight of 235.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-(4-fluorophenyl)-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 155510579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).