4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile

C15H7F6N — CID 11381476

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H7F6N/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-9(8-22)2-4-10/h1-7H
InChIKeyNJDGZDKOONMNOC-UHFFFAOYSA-N
MW315.22 g/mol
LogP5.26
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile

4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 11381476) has the molecular formula C15H7F6N and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID11381476
Molecular FormulaC15H7F6N
Molecular Weight315.22 g/mol
Exact Mass315.05
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H7F6N/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-9(8-22)2-4-10/h1-7H
InChIKeyNJDGZDKOONMNOC-UHFFFAOYSA-N
XLogP5.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.22
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]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

3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-(4-chlorophenyl)-5-(trifluoromethyl)benzonitrile
CID 122475491
3-(4-iodophenyl)-5-(trifluoromethyl)benzonitrile
CID 167515136
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293746
3,5-bis[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 137386936
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142502030
4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile
CID 167063890
4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
CID 10249248

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile (CID 11381476) is 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is NJDGZDKOONMNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6N/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-9(8-22)2-4-10/h1-7H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 315.22 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 11381476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).