3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal

C13H10ClFN2O — CID 174424934

IUPAC3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal
SMILESO=CC(Cc1ccnc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C13H10ClFN2O/c14-13-16-6-5-12(17-13)7-10(8-18)9-1-3-11(15)4-2-9/h1-6,8,10H,7H2
InChIKeyVCXIFARXZAROML-UHFFFAOYSA-N
MW264.69 g/mol
LogP2.79
Rot. Bonds4

About 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal

3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal (PubChem CID 174424934) has the molecular formula C13H10ClFN2O and a molecular weight of 264.69 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal
PubChem CID174424934
Molecular FormulaC13H10ClFN2O
Molecular Weight264.69 g/mol
Exact Mass264.05
IUPAC Name3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal
SMILESO=CC(Cc1ccnc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C13H10ClFN2O/c14-13-16-6-5-12(17-13)7-10(8-18)9-1-3-11(15)4-2-9/h1-6,8,10H,7H2
InChIKeyVCXIFARXZAROML-UHFFFAOYSA-N
XLogP2.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.69
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal (CID 174424934) is 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal is O=CC(Cc1ccnc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal?
The InChIKey is VCXIFARXZAROML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O/c14-13-16-6-5-12(17-13)7-10(8-18)9-1-3-11(15)4-2-9/h1-6,8,10H,7H2.
What are the key properties of 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal?
3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal has a molecular weight of 264.69 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-2-(4-fluorophenyl)propanal is sourced from PubChem (CID 174424934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).