2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole

C12H9ClF6N2 — CID 115502173

IUPAC2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)Cn1c(CCCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H9ClF6N2/c13-4-3-10-20-8-5-7(12(17,18)19)1-2-9(8)21(10)6-11(14,15)16/h1-2,5H,3-4,6H2
InChIKeyOAQWPXARLAPPGH-UHFFFAOYSA-N
MW330.66 g/mol
LogP4.40
Rot. Bonds3

About 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole

2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 115502173) has the molecular formula C12H9ClF6N2 and a molecular weight of 330.66 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
PubChem CID115502173
Molecular FormulaC12H9ClF6N2
Molecular Weight330.66 g/mol
Exact Mass330.04
IUPAC Name2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)Cn1c(CCCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H9ClF6N2/c13-4-3-10-20-8-5-7(12(17,18)19)1-2-9(8)21(10)6-11(14,15)16/h1-2,5H,3-4,6H2
InChIKeyOAQWPXARLAPPGH-UHFFFAOYSA-N
XLogP4.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole
CID 102699442
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310801
2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 115502224
1,2-dibenzyl-5-(trifluoromethyl)benzimidazole
CID 46310965
2-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310275
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
3-[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46310165
3-[[2-(chloromethyl)-5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406980
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
2-(chloromethyl)-1-piperidin-1-yl-5-(trifluoromethyl)benzimidazole
CID 83018762

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole (CID 115502173) is 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole is FC(F)(F)Cn1c(CCCl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is OAQWPXARLAPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6N2/c13-4-3-10-20-8-5-7(12(17,18)19)1-2-9(8)21(10)6-11(14,15)16/h1-2,5H,3-4,6H2.
What are the key properties of 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole?
2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 330.66 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 115502173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).