3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile

C21H14F3N — CID 90722010

IUPAC3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(-c2ccccc2C(F)(F)F)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C21H14F3N/c1-14-11-17(19-7-2-3-8-20(19)21(22,23)24)9-10-18(14)16-6-4-5-15(12-16)13-25/h2-12H,1H3
InChIKeyHOCRMGUABRJVOD-UHFFFAOYSA-N
MW337.34 g/mol
LogP6.22
Rot. Bonds2

About 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile

3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 90722010) has the molecular formula C21H14F3N and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID90722010
Molecular FormulaC21H14F3N
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(-c2ccccc2C(F)(F)F)ccc1-c1cccc(C#N)c1
InChIInChI=1S/C21H14F3N/c1-14-11-17(19-7-2-3-8-20(19)21(22,23)24)9-10-18(14)16-6-4-5-15(12-16)13-25/h2-12H,1H3
InChIKeyHOCRMGUABRJVOD-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

1-iodo-2-methyl-4-[2-(trifluoromethyl)phenyl]benzene
CID 134628313
3-[3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-5-[3-(2,4-dimethylphenyl)-6-(2-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 155378016
2-methyl-4-[2-(trifluoromethyl)phenyl]phenol
CID 53219065
1,2-dimethyl-4-[2-(trifluoromethyl)phenyl]benzene;ethane;methanol
CID 143634112
3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
CID 138486658
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823
3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione
CID 58301297
2-fluoro-1-methyl-4-[2-(trifluoromethyl)phenyl]benzene
CID 123409269
3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 160844711
4-[4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499564
4-(2-phenylphenyl)-3-(trifluoromethyl)benzonitrile
CID 138675545
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 90722010) is 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1cc(-c2ccccc2C(F)(F)F)ccc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is HOCRMGUABRJVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N/c1-14-11-17(19-7-2-3-8-20(19)21(22,23)24)9-10-18(14)16-6-4-5-15(12-16)13-25/h2-12H,1H3.
What are the key properties of 3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile?
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]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-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 90722010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).