2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

C12H7F3N2O — CID 138756339

IUPAC2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)nc(-c2ccccc2)n1
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)10-6-9(7-18)16-11(17-10)8-4-2-1-3-5-8/h1-7H
InChIKeyKFONXAVGVOIKJY-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.97
Rot. Bonds2

About 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 138756339) has the molecular formula C12H7F3N2O and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID138756339
Molecular FormulaC12H7F3N2O
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)nc(-c2ccccc2)n1
InChIInChI=1S/C12H7F3N2O/c13-12(14,15)10-6-9(7-18)16-11(17-10)8-4-2-1-3-5-8/h1-7H
InChIKeyKFONXAVGVOIKJY-UHFFFAOYSA-N
XLogP2.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.97
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 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 138756339) is 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde is O=Cc1cc(C(F)(F)F)nc(-c2ccccc2)n1.
What is the InChIKey of 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The InChIKey is KFONXAVGVOIKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O/c13-12(14,15)10-6-9(7-18)16-11(17-10)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde?
2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 252.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 138756339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).