5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole

C13H13Cl2FN2O — CID 66111789

IUPAC5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
SMILESFc1cc2c(cc1Cl)nc(CCl)n2C1CCOCC1
InChIInChI=1S/C13H13Cl2FN2O/c14-7-13-17-11-5-9(15)10(16)6-12(11)18(13)8-1-3-19-4-2-8/h5-6,8H,1-4,7H2
InChIKeyOWITVPZXGLOUNQ-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.92
Rot. Bonds2

About 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole

5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole (PubChem CID 66111789) has the molecular formula C13H13Cl2FN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
PubChem CID66111789
Molecular FormulaC13H13Cl2FN2O
Molecular Weight303.16 g/mol
Exact Mass302.04
IUPAC Name5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
SMILESFc1cc2c(cc1Cl)nc(CCl)n2C1CCOCC1
InChIInChI=1S/C13H13Cl2FN2O/c14-7-13-17-11-5-9(15)10(16)6-12(11)18(13)8-1-3-19-4-2-8/h5-6,8H,1-4,7H2
InChIKeyOWITVPZXGLOUNQ-UHFFFAOYSA-N
XLogP3.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.92
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-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377904
2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
CID 80712629
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293
4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
CID 104837704
2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
CID 103593655
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
6-chloro-2-(chloromethyl)-1-cyclopentylbenzimidazole
CID 115470830
2-(chloromethyl)-1-cyclobutyl-6-fluorobenzimidazole
CID 62414806
2-(chloromethyl)-1-cyclopentyl-6-fluorobenzimidazole
CID 62377893
2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863
5-chloro-6-fluoro-1-(oxan-4-ylmethyl)benzimidazol-2-amine
CID 66077538
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole (CID 66111789) is 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole is Fc1cc2c(cc1Cl)nc(CCl)n2C1CCOCC1.
What is the InChIKey of 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
The InChIKey is OWITVPZXGLOUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O/c14-7-13-17-11-5-9(15)10(16)6-12(11)18(13)8-1-3-19-4-2-8/h5-6,8H,1-4,7H2.
What are the key properties of 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole?
5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole has a molecular weight of 303.16 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 66111789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).