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

C15H12F3N3 — CID 46882095

IUPAC4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIInChI=1S/C15H12F3N3/c1-2-3-12-8-13(21-14(9-19)20-12)10-4-6-11(7-5-10)15(16,17)18/h4-8H,2-3H2,1H3
InChIKeyYAQSQYLEPKUMCU-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.99
Rot. Bonds3

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

4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (PubChem CID 46882095) has the molecular formula C15H12F3N3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
PubChem CID46882095
Molecular FormulaC15H12F3N3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
SMILESCCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1
InChIInChI=1S/C15H12F3N3/c1-2-3-12-8-13(21-14(9-19)20-12)10-4-6-11(7-5-10)15(16,17)18/h4-8H,2-3H2,1H3
InChIKeyYAQSQYLEPKUMCU-UHFFFAOYSA-N
XLogP3.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile (CID 46882095) is 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is CCCc1cc(-c2ccc(C(F)(F)F)cc2)nc(C#N)n1.
What is the InChIKey of 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
The InChIKey is YAQSQYLEPKUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3/c1-2-3-12-8-13(21-14(9-19)20-12)10-4-6-11(7-5-10)15(16,17)18/h4-8H,2-3H2,1H3.
What are the key properties of 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile?
4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile has a molecular weight of 291.28 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 46882095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).