4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile

C13H8F3N3O2S — CID 134201873

IUPAC4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
SMILESCS(=O)(=O)c1nc(-c2ccc(C#N)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H8F3N3O2S/c1-22(20,21)12-18-10(6-11(19-12)13(14,15)16)9-4-2-8(7-17)3-5-9/h2-6H,1H3
InChIKeyXKRCNTBJFCKVNU-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.44
Rot. Bonds2

About 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile

4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile (PubChem CID 134201873) has the molecular formula C13H8F3N3O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
PubChem CID134201873
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Name4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
SMILESCS(=O)(=O)c1nc(-c2ccc(C#N)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H8F3N3O2S/c1-22(20,21)12-18-10(6-11(19-12)13(14,15)16)9-4-2-8(7-17)3-5-9/h2-6H,1H3
InChIKeyXKRCNTBJFCKVNU-UHFFFAOYSA-N
XLogP2.44
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfonyl-4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidine
CID 16654692
4-methyl-2-methylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyrimidine
CID 18356784
2-methylsulfonyl-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
CID 134201821
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201816
4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57468700
1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201999
4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 22747250
2-chloro-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine
CID 57468667
(4-bromophenyl)methanol;bis((4-ethynylphenyl)methanol);1-[(4-ethynylphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one;ethynyl(trimethyl)silane
CID 159493961
2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
CID 154708173
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591

Frequently Asked Questions

What is the IUPAC name of 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile (CID 134201873) is 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile is CS(=O)(=O)c1nc(-c2ccc(C#N)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is XKRCNTBJFCKVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c1-22(20,21)12-18-10(6-11(19-12)13(14,15)16)9-4-2-8(7-17)3-5-9/h2-6H,1H3.
What are the key properties of 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile?
4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 327.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 134201873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).