2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole

C16H13ClF2N2 — CID 63546704

IUPAC2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole
SMILESCCc1ccc(-n2c(CCl)nc3ccc(F)c(F)c32)cc1
InChIInChI=1S/C16H13ClF2N2/c1-2-10-3-5-11(6-4-10)21-14(9-17)20-13-8-7-12(18)15(19)16(13)21/h3-8H,2,9H2,1H3
InChIKeyJJEOLSSZLZJZCC-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.60
Rot. Bonds3

About 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole

2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole (PubChem CID 63546704) has the molecular formula C16H13ClF2N2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole
PubChem CID63546704
Molecular FormulaC16H13ClF2N2
Molecular Weight306.74 g/mol
Exact Mass306.07
IUPAC Name2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole
SMILESCCc1ccc(-n2c(CCl)nc3ccc(F)c(F)c32)cc1
InChIInChI=1S/C16H13ClF2N2/c1-2-10-3-5-11(6-4-10)21-14(9-17)20-13-8-7-12(18)15(19)16(13)21/h3-8H,2,9H2,1H3
InChIKeyJJEOLSSZLZJZCC-UHFFFAOYSA-N
XLogP4.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.60
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

4-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]benzonitrile
CID 62532397
2-(chloromethyl)-1-(2-ethylphenyl)-6,7-difluorobenzimidazole
CID 63547054
2-(2-chloroethyl)-1-(4-chlorophenyl)-6,7-difluorobenzimidazole
CID 63545911
2-(chloromethyl)-6,7-difluoro-1-(3-fluoro-5-methylphenyl)benzimidazole
CID 79046056
2-(chloromethyl)-6,7-difluoro-1-(1-methylpyrazol-4-yl)benzimidazole
CID 79778914
1-(2-chloro-4-fluorophenyl)-2-(chloromethyl)-6,7-difluorobenzimidazole
CID 63545740
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
1-(2-bromo-4-chlorophenyl)-2-(chloromethyl)-6,7-difluorobenzimidazole
CID 81281428
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-6,7-difluorobenzimidazole
CID 63546819
1-(3-bromo-4-fluorophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 104780082
7-chloro-2-ethyl-6-fluoro-1-phenylbenzimidazole
CID 123855815
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole (CID 63546704) is 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole is CCc1ccc(-n2c(CCl)nc3ccc(F)c(F)c32)cc1.
What is the InChIKey of 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole?
The InChIKey is JJEOLSSZLZJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2/c1-2-10-3-5-11(6-4-10)21-14(9-17)20-13-8-7-12(18)15(19)16(13)21/h3-8H,2,9H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole?
2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole has a molecular weight of 306.74 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-ethylphenyl)-6,7-difluorobenzimidazole is sourced from PubChem (CID 63546704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).