4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile

C18H12F3N3 — CID 67058016

IUPAC4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C(F)(F)F)cc2)c2ncc[nH]2)cc1
InChIInChI=1S/C18H12F3N3/c19-18(20,21)15-7-5-14(6-8-15)16(17-23-9-10-24-17)13-3-1-12(11-22)2-4-13/h1-10,16H,(H,23,24)
InChIKeyKAEMXMICCMIAQI-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.48
Rot. Bonds3

About 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile

4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 67058016) has the molecular formula C18H12F3N3 and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
PubChem CID67058016
Molecular FormulaC18H12F3N3
Molecular Weight327.31 g/mol
Exact Mass327.10
IUPAC Name4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C(F)(F)F)cc2)c2ncc[nH]2)cc1
InChIInChI=1S/C18H12F3N3/c19-18(20,21)15-7-5-14(6-8-15)16(17-23-9-10-24-17)13-3-1-12(11-22)2-4-13/h1-10,16H,(H,23,24)
InChIKeyKAEMXMICCMIAQI-UHFFFAOYSA-N
XLogP4.48
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile (CID 67058016) is 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile is N#Cc1ccc(C(c2ccc(C(F)(F)F)cc2)c2ncc[nH]2)cc1.
What is the InChIKey of 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
The InChIKey is KAEMXMICCMIAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3/c19-18(20,21)15-7-5-14(6-8-15)16(17-23-9-10-24-17)13-3-1-12(11-22)2-4-13/h1-10,16H,(H,23,24).
What are the key properties of 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile?
4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 327.31 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-imidazol-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 67058016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).