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

C16H9F6N — CID 134956845

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-6-12(7-14(8-13)16(20,21)22)5-10-1-3-11(9-23)4-2-10/h1-4,6-8H,5H2
InChIKeyWJLUMVGRSHUGCH-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.19
Rot. Bonds2

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 134956845) has the molecular formula C16H9F6N and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
PubChem CID134956845
Molecular FormulaC16H9F6N
Molecular Weight329.24 g/mol
Exact Mass329.06
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H9F6N/c17-15(18,19)13-6-12(7-14(8-13)16(20,21)22)5-10-1-3-11(9-23)4-2-10/h1-4,6-8H,5H2
InChIKeyWJLUMVGRSHUGCH-UHFFFAOYSA-N
XLogP5.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile (CID 134956845) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile is N#Cc1ccc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile?
The InChIKey is WJLUMVGRSHUGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N/c17-15(18,19)13-6-12(7-14(8-13)16(20,21)22)5-10-1-3-11(9-23)4-2-10/h1-4,6-8H,5H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 5.19, 2 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]methyl]benzonitrile is sourced from PubChem (CID 134956845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).