4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

C15H10F3N3O — CID 87672315

IUPAC4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCC=O)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)11-5-3-10(4-6-11)13-8-12(2-1-7-22)20-14(9-19)21-13/h3-8H,1-2H2
InChIKeyNFOTVJYCLHDTNZ-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.17
Rot. Bonds4

About 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile

4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 87672315) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID87672315
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(CCC=O)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)11-5-3-10(4-6-11)13-8-12(2-1-7-22)20-14(9-19)21-13/h3-8H,1-2H2
InChIKeyNFOTVJYCLHDTNZ-UHFFFAOYSA-N
XLogP3.17
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 87672315) is 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is N#Cc1nc(CCC=O)cc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is NFOTVJYCLHDTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)11-5-3-10(4-6-11)13-8-12(2-1-7-22)20-14(9-19)21-13/h3-8H,1-2H2.
What are the key properties of 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 305.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopropyl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 87672315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).