2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole

C12H11ClF4N2O — CID 63828636

IUPAC2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
SMILESFc1ccc2c(c1)nc(CCl)n2CCOCC(F)(F)F
InChIInChI=1S/C12H11ClF4N2O/c13-6-11-18-9-5-8(14)1-2-10(9)19(11)3-4-20-7-12(15,16)17/h1-2,5H,3-4,6-7H2
InChIKeyQDBDEPIANMAHFH-UHFFFAOYSA-N
MW310.68 g/mol
LogP3.49
Rot. Bonds5

About 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole

2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole (PubChem CID 63828636) has the molecular formula C12H11ClF4N2O and a molecular weight of 310.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
PubChem CID63828636
Molecular FormulaC12H11ClF4N2O
Molecular Weight310.68 g/mol
Exact Mass310.05
IUPAC Name2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
SMILESFc1ccc2c(c1)nc(CCl)n2CCOCC(F)(F)F
InChIInChI=1S/C12H11ClF4N2O/c13-6-11-18-9-5-8(14)1-2-10(9)19(11)3-4-20-7-12(15,16)17/h1-2,5H,3-4,6-7H2
InChIKeyQDBDEPIANMAHFH-UHFFFAOYSA-N
XLogP3.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)-5-fluorobenzimidazole
CID 63826513
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434
N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 43659969
2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
CID 107817097
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole (CID 63828636) is 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole is Fc1ccc2c(c1)nc(CCl)n2CCOCC(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
The InChIKey is QDBDEPIANMAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF4N2O/c13-6-11-18-9-5-8(14)1-2-10(9)19(11)3-4-20-7-12(15,16)17/h1-2,5H,3-4,6-7H2.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole?
2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole has a molecular weight of 310.68 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole is sourced from PubChem (CID 63828636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).