5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole

C14H15BrClFN2O — CID 66087140

IUPAC5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)c(F)cc2n1CC1CCOC1
InChIInChI=1S/C14H15BrClFN2O/c1-8(16)14-18-12-4-10(15)11(17)5-13(12)19(14)6-9-2-3-20-7-9/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyKFABEMCVOXUIFP-UHFFFAOYSA-N
MW361.64 g/mol
LogP4.27
Rot. Bonds3

About 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole

5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole (PubChem CID 66087140) has the molecular formula C14H15BrClFN2O and a molecular weight of 361.64 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
PubChem CID66087140
Molecular FormulaC14H15BrClFN2O
Molecular Weight361.64 g/mol
Exact Mass360.00
IUPAC Name5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)c(F)cc2n1CC1CCOC1
InChIInChI=1S/C14H15BrClFN2O/c1-8(16)14-18-12-4-10(15)11(17)5-13(12)19(14)6-9-2-3-20-7-9/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyKFABEMCVOXUIFP-UHFFFAOYSA-N
XLogP4.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.64
LogP ≤ 54.27
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

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678
5-bromo-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 66087092
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 66087504
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
5-bromo-2-(1-chloroethyl)-1-(1-cyclopropylethyl)-6-fluorobenzimidazole
CID 66088892
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521074
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
5-bromo-2-(1-chloroethyl)-1-(1-cyclopentylethyl)-6-fluorobenzimidazole
CID 66087724
2-(1-chloroethyl)-5,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 112752147
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole (CID 66087140) is 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole is CC(Cl)c1nc2cc(Br)c(F)cc2n1CC1CCOC1.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole?
The InChIKey is KFABEMCVOXUIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFN2O/c1-8(16)14-18-12-4-10(15)11(17)5-13(12)19(14)6-9-2-3-20-7-9/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole?
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole has a molecular weight of 361.64 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 66087140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).