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

C14H15ClFIN2O — CID 66101591

IUPAC2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CC1CCCO1
InChIInChI=1S/C14H15ClFIN2O/c1-8(15)14-18-12-6-11(17)10(16)5-13(12)19(14)7-9-3-2-4-20-9/h5-6,8-9H,2-4,7H2,1H3
InChIKeyKBQJXQKOWCYSSK-UHFFFAOYSA-N
MW408.64 g/mol
LogP4.26
Rot. Bonds3

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

2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole (PubChem CID 66101591) has the molecular formula C14H15ClFIN2O and a molecular weight of 408.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
PubChem CID66101591
Molecular FormulaC14H15ClFIN2O
Molecular Weight408.64 g/mol
Exact Mass407.99
IUPAC Name2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)c(F)cc2n1CC1CCCO1
InChIInChI=1S/C14H15ClFIN2O/c1-8(15)14-18-12-6-11(17)10(16)5-13(12)19(14)7-9-3-2-4-20-9/h5-6,8-9H,2-4,7H2,1H3
InChIKeyKBQJXQKOWCYSSK-UHFFFAOYSA-N
XLogP4.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxan-2-ylmethyl)benzimidazole
CID 66087504
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699500
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-[[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 66093646
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095905
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66087140
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(2-thiophen-2-ylethyl)benzimidazole
CID 66100016
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574
3-[2-(1-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278764

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole (CID 66101591) is 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole is CC(Cl)c1nc2cc(I)c(F)cc2n1CC1CCCO1.
What is the InChIKey of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole?
The InChIKey is KBQJXQKOWCYSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFIN2O/c1-8(15)14-18-12-6-11(17)10(16)5-13(12)19(14)7-9-3-2-4-20-9/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole?
2-(1-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole has a molecular weight of 408.64 g/mol, XLogP of 4.26, 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-5-iodo-1-(oxolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 66101591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).