2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole

C14H15ClF2N2O — CID 115509514

IUPAC2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
SMILESFc1cc(F)c2nc(CCl)n(CC3CCOCC3)c2c1
InChIInChI=1S/C14H15ClF2N2O/c15-7-13-18-14-11(17)5-10(16)6-12(14)19(13)8-9-1-3-20-4-2-9/h5-6,9H,1-4,7-8H2
InChIKeyYZWIMHIPMGSGRK-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.48
Rot. Bonds3

About 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole

2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole (PubChem CID 115509514) has the molecular formula C14H15ClF2N2O and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
PubChem CID115509514
Molecular FormulaC14H15ClF2N2O
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
SMILESFc1cc(F)c2nc(CCl)n(CC3CCOCC3)c2c1
InChIInChI=1S/C14H15ClF2N2O/c15-7-13-18-14-11(17)5-10(16)6-12(14)19(13)8-9-1-3-20-4-2-9/h5-6,9H,1-4,7-8H2
InChIKeyYZWIMHIPMGSGRK-UHFFFAOYSA-N
XLogP3.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.48
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)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863
2-(2-chloroethyl)-4,6-difluoro-1-(oxan-4-yl)benzimidazole
CID 115509237
2-(chloromethyl)-4,6-difluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 115509365
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
2-(chloromethyl)-1-cyclopropyl-4,6-difluorobenzimidazole
CID 115509040
2-(2-chloroethyl)-4,6-difluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 115508990
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
1-(cyclopentylmethyl)-4,6-difluorobenzimidazol-2-amine
CID 113325607
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
CID 115509297

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole (CID 115509514) is 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole is Fc1cc(F)c2nc(CCl)n(CC3CCOCC3)c2c1.
What is the InChIKey of 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole?
The InChIKey is YZWIMHIPMGSGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N2O/c15-7-13-18-14-11(17)5-10(16)6-12(14)19(13)8-9-1-3-20-4-2-9/h5-6,9H,1-4,7-8H2.
What are the key properties of 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole?
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole has a molecular weight of 300.74 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole is sourced from PubChem (CID 115509514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).