2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole

C12H13ClF2N2O — CID 114128388

IUPAC2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
SMILESFC(F)COCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C12H13ClF2N2O/c13-7-12-16-9-3-1-2-4-10(9)17(12)5-6-18-8-11(14)15/h1-4,11H,5-8H2
InChIKeyLTLRHMHUXLCUOE-UHFFFAOYSA-N
MW274.70 g/mol
LogP3.06
Rot. Bonds6

About 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole

2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole (PubChem CID 114128388) has the molecular formula C12H13ClF2N2O and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
PubChem CID114128388
Molecular FormulaC12H13ClF2N2O
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole
SMILESFC(F)COCCn1c(CCl)nc2ccccc21
InChIInChI=1S/C12H13ClF2N2O/c13-7-12-16-9-3-1-2-4-10(9)17(12)5-6-18-8-11(14)15/h1-4,11H,5-8H2
InChIKeyLTLRHMHUXLCUOE-UHFFFAOYSA-N
XLogP3.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 53.06
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

3-[2-[2-(2,2-difluoroethoxy)ethyl]benzimidazol-1-yl]propanoic acid
CID 103208934
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
1-[2-(2-chloroethoxy)ethyl]-2-ethylbenzimidazole
CID 63664998
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180
4-(2,2-difluoroethoxy)-1-(1-ethylbenzimidazol-2-yl)butan-2-ol
CID 103147708
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
2-(chloromethyl)-1-(3-phenylbutyl)benzimidazole
CID 63547545
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
2-[[4-(chloromethyl)phenoxy]methyl]-1-(2-ethoxyethyl)benzimidazole
CID 70113912
4-[3-[2-(chloromethyl)benzimidazol-1-yl]propyl]morpholine
CID 43348277
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole (CID 114128388) is 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole is FC(F)COCCn1c(CCl)nc2ccccc21.
What is the InChIKey of 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole?
The InChIKey is LTLRHMHUXLCUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O/c13-7-12-16-9-3-1-2-4-10(9)17(12)5-6-18-8-11(14)15/h1-4,11H,5-8H2.
What are the key properties of 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole?
2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole has a molecular weight of 274.70 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-(2,2-difluoroethoxy)ethyl]benzimidazole is sourced from PubChem (CID 114128388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).