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

C20H12F3N — CID 10496132

IUPAC4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C20H12F3N/c21-20(22,23)19-6-2-5-18(12-19)17-4-1-3-16(11-17)15-9-7-14(13-24)8-10-15/h1-12H
InChIKeyYDLBEJZQXACDIZ-UHFFFAOYSA-N
MW323.32 g/mol
LogP5.91
Rot. Bonds2

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

4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 10496132) has the molecular formula C20H12F3N and a molecular weight of 323.32 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID10496132
Molecular FormulaC20H12F3N
Molecular Weight323.32 g/mol
Exact Mass323.09
IUPAC Name4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C20H12F3N/c21-20(22,23)19-6-2-5-18(12-19)17-4-1-3-16(11-17)15-9-7-14(13-24)8-10-15/h1-12H
InChIKeyYDLBEJZQXACDIZ-UHFFFAOYSA-N
XLogP5.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.32
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502030
azulene-6-carbonitrile
CID 91533837
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
trihydroxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90174149
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
4-[[1-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]indazol-5-yl]methyl]benzonitrile;hydrochloride
CID 70306818
4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 147403621
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 10496132) is 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is YDLBEJZQXACDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N/c21-20(22,23)19-6-2-5-18(12-19)17-4-1-3-16(11-17)15-9-7-14(13-24)8-10-15/h1-12H.
What are the key properties of 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile?
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 323.32 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 10496132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).