6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

C14H9F6N3 — CID 16762697

IUPAC6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)N1
InChIInChI=1S/C14H9F6N3/c1-8-10(7-21)12(13(15,16)17,14(18,19)20)23-11(22-8)9-5-3-2-4-6-9/h2-6H,1H3,(H,22,23)
InChIKeyOQJRJOYWAQVOOL-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.70
Rot. Bonds1

About 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile

6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 16762697) has the molecular formula C14H9F6N3 and a molecular weight of 333.24 g/mol. Its IUPAC name is 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
PubChem CID16762697
Molecular FormulaC14H9F6N3
Molecular Weight333.24 g/mol
Exact Mass333.07
IUPAC Name6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile
SMILESCC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)N1
InChIInChI=1S/C14H9F6N3/c1-8-10(7-21)12(13(15,16)17,14(18,19)20)23-11(22-8)9-5-3-2-4-6-9/h2-6H,1H3,(H,22,23)
InChIKeyOQJRJOYWAQVOOL-UHFFFAOYSA-N
XLogP3.70
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile (CID 16762697) is 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2)N1.
What is the InChIKey of 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is OQJRJOYWAQVOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3/c1-8-10(7-21)12(13(15,16)17,14(18,19)20)23-11(22-8)9-5-3-2-4-6-9/h2-6H,1H3,(H,22,23).
What are the key properties of 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile?
6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 333.24 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 16762697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).