3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile

C12H8Cl3N3 — CID 82561634

IUPAC3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2C(Cl)(Cl)Cl)c1
InChIInChI=1S/C12H8Cl3N3/c13-12(14,15)11-17-4-5-18(11)8-10-3-1-2-9(6-10)7-16/h1-6H,8H2
InChIKeyRKXCAYBACJSESY-UHFFFAOYSA-N
MW300.58 g/mol
LogP3.63
Rot. Bonds2

About 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile

3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 82561634) has the molecular formula C12H8Cl3N3 and a molecular weight of 300.58 g/mol. Its IUPAC name is 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID82561634
Molecular FormulaC12H8Cl3N3
Molecular Weight300.58 g/mol
Exact Mass298.98
IUPAC Name3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccnc2C(Cl)(Cl)Cl)c1
InChIInChI=1S/C12H8Cl3N3/c13-12(14,15)11-17-4-5-18(11)8-10-3-1-2-9(6-10)7-16/h1-6H,8H2
InChIKeyRKXCAYBACJSESY-UHFFFAOYSA-N
XLogP3.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561567
3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221228
3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561650
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561391
4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline
CID 82559214
2-[1-[(3-cyanophenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62313331
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561642
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561753
3-[(2-tert-butylimidazol-1-yl)methyl]phenol
CID 82560371

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile (CID 82561634) is 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccnc2C(Cl)(Cl)Cl)c1.
What is the InChIKey of 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is RKXCAYBACJSESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3/c13-12(14,15)11-17-4-5-18(11)8-10-3-1-2-9(6-10)7-16/h1-6H,8H2.
What are the key properties of 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile?
3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 300.58 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trichloromethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 82561634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).