4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile

C22H16F3NO — CID 57031804

IUPAC4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3NO/c23-22(24,25)27-21-4-2-1-3-20(21)19-13-11-17(12-14-19)6-5-16-7-9-18(15-26)10-8-16/h1-4,7-14H,5-6H2
InChIKeyUIZCQWPHMPGXEE-UHFFFAOYSA-N
MW367.37 g/mol
LogP5.91
Rot. Bonds5

About 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile

4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile (PubChem CID 57031804) has the molecular formula C22H16F3NO and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
PubChem CID57031804
Molecular FormulaC22H16F3NO
Molecular Weight367.37 g/mol
Exact Mass367.12
IUPAC Name4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3NO/c23-22(24,25)27-21-4-2-1-3-20(21)19-13-11-17(12-14-19)6-5-16-7-9-18(15-26)10-8-16/h1-4,7-14H,5-6H2
InChIKeyUIZCQWPHMPGXEE-UHFFFAOYSA-N
XLogP5.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-(2-methoxyphenyl)phenyl]ethyl]benzonitrile
CID 57057404
4-[[3-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;hydrochloride
CID 70297083
3-fluoro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626601
1-(2-methylpropyl)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118833201
3-chloro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134629802
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
2-[2-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 11391442
1-bromo-4-[2-(trifluoromethoxy)phenyl]benzene
CID 123878641
4-[2-(trifluoromethoxy)phenyl]aniline
CID 16768545
2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134628099
4-hydroxy-3-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626617
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile (CID 57031804) is 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile is N#Cc1ccc(CCc2ccc(-c3ccccc3OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile?
The InChIKey is UIZCQWPHMPGXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO/c23-22(24,25)27-21-4-2-1-3-20(21)19-13-11-17(12-14-19)6-5-16-7-9-18(15-26)10-8-16/h1-4,7-14H,5-6H2.
What are the key properties of 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile?
4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile has a molecular weight of 367.37 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(trifluoromethoxy)phenyl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 57031804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).