3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile

C17H11ClFN3 — CID 82561650

IUPAC3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2-c2c(F)cccc2Cl)c1
InChIInChI=1S/C17H11ClFN3/c18-14-5-2-6-15(19)16(14)17-21-7-8-22(17)11-13-4-1-3-12(9-13)10-20/h1-9H,11H2
InChIKeyFAFMWPOTQNDLLK-UHFFFAOYSA-N
MW311.75 g/mol
LogP4.26
Rot. Bonds3

About 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile

3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 82561650) has the molecular formula C17H11ClFN3 and a molecular weight of 311.75 g/mol. Its IUPAC name is 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID82561650
Molecular FormulaC17H11ClFN3
Molecular Weight311.75 g/mol
Exact Mass311.06
IUPAC Name3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2-c2c(F)cccc2Cl)c1
InChIInChI=1S/C17H11ClFN3/c18-14-5-2-6-15(19)16(14)17-21-7-8-22(17)11-13-4-1-3-12(9-13)10-20/h1-9H,11H2
InChIKeyFAFMWPOTQNDLLK-UHFFFAOYSA-N
XLogP4.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile (CID 82561650) is 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccnc2-c2c(F)cccc2Cl)c1.
What is the InChIKey of 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is FAFMWPOTQNDLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3/c18-14-5-2-6-15(19)16(14)17-21-7-8-22(17)11-13-4-1-3-12(9-13)10-20/h1-9H,11H2.
What are the key properties of 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile?
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 311.75 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82561650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).