(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one

C14H9BrFNO — CID 7514892

IUPAC(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Br)c1)c1cccnc1
InChIInChI=1S/C14H9BrFNO/c15-12-8-10(3-5-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
InChIKeyKHMUHBXRGZUJTB-GQCTYLIASA-N
MW306.13 g/mol
LogP3.88
Rot. Bonds3

About (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one

(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 7514892) has the molecular formula C14H9BrFNO and a molecular weight of 306.13 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID7514892
Molecular FormulaC14H9BrFNO
Molecular Weight306.13 g/mol
Exact Mass304.99
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)c(Br)c1)c1cccnc1
InChIInChI=1S/C14H9BrFNO/c15-12-8-10(3-5-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
InChIKeyKHMUHBXRGZUJTB-GQCTYLIASA-N
XLogP3.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-fluoro-4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 73035687
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
(E)-3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946379
3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 78574297
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
N-[4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]acetamide
CID 622324
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 3581369
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854223
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4812869

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 7514892) is (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1ccc(F)c(Br)c1)c1cccnc1.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is KHMUHBXRGZUJTB-GQCTYLIASA-N. The full InChI is InChI=1S/C14H9BrFNO/c15-12-8-10(3-5-13(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-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 306.13 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 7514892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).