(E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal

C13H9FN2O — CID 87968854

IUPAC(E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal
SMILESO=C/C(F)=C\c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C13H9FN2O/c14-12(9-17)8-10-2-4-11(5-3-10)13-15-6-1-7-16-13/h1-9H/b12-8+
InChIKeyPOLPTHGAWJTNME-XYOKQWHBSA-N
MW228.23 g/mol
LogP2.65
Rot. Bonds3

About (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal

(E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal (PubChem CID 87968854) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal
PubChem CID87968854
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name(E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal
SMILESO=C/C(F)=C\c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C13H9FN2O/c14-12(9-17)8-10-2-4-11(5-3-10)13-15-6-1-7-16-13/h1-9H/b12-8+
InChIKeyPOLPTHGAWJTNME-XYOKQWHBSA-N
XLogP2.65
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal?
The IUPAC name of (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal (CID 87968854) is (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal.
What is the SMILES notation for (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal?
The canonical SMILES for (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal is O=C/C(F)=C\c1ccc(-c2ncccn2)cc1.
What is the InChIKey of (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal?
The InChIKey is POLPTHGAWJTNME-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-12(9-17)8-10-2-4-11(5-3-10)13-15-6-1-7-16-13/h1-9H/b12-8+.
What are the key properties of (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal?
(E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal has a molecular weight of 228.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-(4-pyrimidin-2-ylphenyl)prop-2-enal is sourced from PubChem (CID 87968854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).