3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile

C21H14F3N — CID 89254564

IUPAC3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)c(-c2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H14F3N/c1-14-12-18(21(22,23)24)20(16-10-6-3-7-11-16)17(13-25)19(14)15-8-4-2-5-9-15/h2-12H,1H3
InChIKeyAIPBFJPQAXDIFD-UHFFFAOYSA-N
MW337.34 g/mol
LogP6.22
Rot. Bonds2

About 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile

3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile (PubChem CID 89254564) has the molecular formula C21H14F3N and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile
PubChem CID89254564
Molecular FormulaC21H14F3N
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile
SMILESCc1cc(C(F)(F)F)c(-c2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H14F3N/c1-14-12-18(21(22,23)24)20(16-10-6-3-7-11-16)17(13-25)19(14)15-8-4-2-5-9-15/h2-12H,1H3
InChIKeyAIPBFJPQAXDIFD-UHFFFAOYSA-N
XLogP6.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-2-phenylbenzene-1,3-dicarbonitrile
CID 90016382
2-phenyl-4-(trifluoromethyl)furan-3-carbonitrile
CID 12009333
2-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133097394
1-[(4-chloro-2-methylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67338831
5-methoxy-2-phenyl-4-(trifluoromethyl)benzonitrile
CID 175277844
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
1-[(2,3-dimethylphenyl)methyl]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67341009
[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]cyanamide
CID 10913190
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441
1,2-diphenyl-4-(trifluoromethyl)pyrrole-3-carbonitrile
CID 140991511
1-[(E)-(2-methylphenyl)methylideneamino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 87362252
2-bromo-6-(trifluoromethyl)benzonitrile;2-iodo-1,3-dimethylbenzene
CID 174883127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile (CID 89254564) is 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile is Cc1cc(C(F)(F)F)c(-c2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is AIPBFJPQAXDIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N/c1-14-12-18(21(22,23)24)20(16-10-6-3-7-11-16)17(13-25)19(14)15-8-4-2-5-9-15/h2-12H,1H3.
What are the key properties of 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile?
3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 337.34 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 89254564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).