2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole

C15H18ClFN2O — CID 103593446

IUPAC2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2C1CCOCC1
InChIInChI=1S/C15H18ClFN2O/c1-9-7-14-13(8-12(9)17)18-15(10(2)16)19(14)11-3-5-20-6-4-11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyRQYGJXWFQQSJTC-UHFFFAOYSA-N
MW296.77 g/mol
LogP4.14
Rot. Bonds2

About 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole

2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole (PubChem CID 103593446) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
PubChem CID103593446
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2C1CCOCC1
InChIInChI=1S/C15H18ClFN2O/c1-9-7-14-13(8-12(9)17)18-15(10(2)16)19(14)11-3-5-20-6-4-11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyRQYGJXWFQQSJTC-UHFFFAOYSA-N
XLogP4.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 54.14
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-(1-chloroethyl)-5,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 112752147
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
CID 104715476
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 115509654
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4-methylcyclohexyl)benzimidazole
CID 66088073
2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole (CID 103593446) is 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2C1CCOCC1.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole?
The InChIKey is RQYGJXWFQQSJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-9-7-14-13(8-12(9)17)18-15(10(2)16)19(14)11-3-5-20-6-4-11/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole has a molecular weight of 296.77 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole is sourced from PubChem (CID 103593446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).