2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole

C14H16ClF3N2O — CID 102699442

IUPAC2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole
SMILESCOC(C)Cn1c(CCCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16ClF3N2O/c1-9(21-2)8-20-12-4-3-10(14(16,17)18)7-11(12)19-13(20)5-6-15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOOSSJYJXEFEHJA-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.87
Rot. Bonds5

About 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole

2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 102699442) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole
PubChem CID102699442
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole
SMILESCOC(C)Cn1c(CCCl)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H16ClF3N2O/c1-9(21-2)8-20-12-4-3-10(14(16,17)18)7-11(12)19-13(20)5-6-15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyOOSSJYJXEFEHJA-UHFFFAOYSA-N
XLogP3.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.87
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

2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
CID 115502173
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699532
2-[2-(2-chloroethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 115502224
1-[1-(2-methylpropyl)-5-(trifluoromethyl)benzimidazol-2-yl]ethanol
CID 46310827
6-chloro-2-(2-chloroethyl)-1-(2-methoxypropyl)-7-methylbenzimidazole
CID 112741117
1-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-5-(trifluoromethyl)benzimidazole
CID 46310823
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310801
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
1-[2-propan-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 46308238
2-(methoxymethyl)-1-(3-methoxypropyl)-5-(trifluoromethyl)benzimidazole
CID 46308515
2-(chloromethyl)-1-pentan-2-yl-5-(trifluoromethyl)benzimidazole
CID 115502169
1-butan-2-yl-2-propyl-5-(trifluoromethyl)benzimidazole
CID 46309881

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole (CID 102699442) is 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole is COC(C)Cn1c(CCCl)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is OOSSJYJXEFEHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c1-9(21-2)8-20-12-4-3-10(14(16,17)18)7-11(12)19-13(20)5-6-15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole?
2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 320.74 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2-methoxypropyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 102699442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).