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

C21H11F3N2 — CID 11849610

IUPAC4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H11F3N2/c22-21(23,24)20-11-18(16-5-1-14(12-25)2-6-16)9-10-19(20)17-7-3-15(13-26)4-8-17/h1-11H
InChIKeyQJOXQOLAZXCMKX-UHFFFAOYSA-N
MW348.33 g/mol
LogP5.78
Rot. Bonds2

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

4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 11849610) has the molecular formula C21H11F3N2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID11849610
Molecular FormulaC21H11F3N2
Molecular Weight348.33 g/mol
Exact Mass348.09
IUPAC Name4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H11F3N2/c22-21(23,24)20-11-18(16-5-1-14(12-25)2-6-16)9-10-19(20)17-7-3-15(13-26)4-8-17/h1-11H
InChIKeyQJOXQOLAZXCMKX-UHFFFAOYSA-N
XLogP5.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.33
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile (CID 11849610) is 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QJOXQOLAZXCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2/c22-21(23,24)20-11-18(16-5-1-14(12-25)2-6-16)9-10-19(20)17-7-3-15(13-26)4-8-17/h1-11H.
What are the key properties of 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile?
4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 348.33 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 11849610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).