2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole

C12H13ClF2N2O — CID 62533238

IUPAC2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
SMILESCOCC(C)n1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H13ClF2N2O/c1-7(6-18-2)17-10(5-13)16-9-4-3-8(14)11(15)12(9)17/h3-4,7H,5-6H2,1-2H3
InChIKeyATFLQGHMBJQSGM-UHFFFAOYSA-N
MW274.70 g/mol
LogP3.26
Rot. Bonds4

About 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole

2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole (PubChem CID 62533238) has the molecular formula C12H13ClF2N2O and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
PubChem CID62533238
Molecular FormulaC12H13ClF2N2O
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole
SMILESCOCC(C)n1c(CCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C12H13ClF2N2O/c1-7(6-18-2)17-10(5-13)16-9-4-3-8(14)11(15)12(9)17/h3-4,7H,5-6H2,1-2H3
InChIKeyATFLQGHMBJQSGM-UHFFFAOYSA-N
XLogP3.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole (CID 62533238) is 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole is COCC(C)n1c(CCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole?
The InChIKey is ATFLQGHMBJQSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O/c1-7(6-18-2)17-10(5-13)16-9-4-3-8(14)11(15)12(9)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole?
2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole has a molecular weight of 274.70 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-difluoro-1-(1-methoxypropan-2-yl)benzimidazole is sourced from PubChem (CID 62533238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).