(E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one

C14H9F2NO — CID 8854122

IUPAC(E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1
InChIInChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
InChIKeyAPPYBWJFDGPAAH-GQCTYLIASA-N
MW245.23 g/mol
LogP3.26
Rot. Bonds3

About (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 8854122) has the molecular formula C14H9F2NO and a molecular weight of 245.23 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID8854122
Molecular FormulaC14H9F2NO
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1
InChIInChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
InChIKeyAPPYBWJFDGPAAH-GQCTYLIASA-N
XLogP3.26
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.26
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)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 8854122) is (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is APPYBWJFDGPAAH-GQCTYLIASA-N. The full InChI is InChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 245.23 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 8854122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).