2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole

C14H16ClFN2O — CID 62378406

IUPAC2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1CC1CCCO1
InChIInChI=1S/C14H16ClFN2O/c1-9(15)14-17-12-5-4-10(16)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyIYNXMYSWYUWNKE-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.65
Rot. Bonds3

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

2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole (PubChem CID 62378406) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
PubChem CID62378406
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2ccc(F)cc2n1CC1CCCO1
InChIInChI=1S/C14H16ClFN2O/c1-9(15)14-17-12-5-4-10(16)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3
InChIKeyIYNXMYSWYUWNKE-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.65
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)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
CID 66101591
2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585779
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 66087504
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406804
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
1-(cyclopropylmethyl)-6-fluoro-2-propan-2-ylbenzimidazole
CID 58459395
6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175910441
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
2-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methylmorpholine
CID 115471690
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031
3-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407030
2-(1-chloroethyl)-5-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667615

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole (CID 62378406) is 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole is CC(Cl)c1nc2ccc(F)cc2n1CC1CCCO1.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole?
The InChIKey is IYNXMYSWYUWNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-9(15)14-17-12-5-4-10(16)7-13(12)18(14)8-11-3-2-6-19-11/h4-5,7,9,11H,2-3,6,8H2,1H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole has a molecular weight of 282.75 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 62378406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).