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

C14H15ClFIN2O — CID 66093448

IUPAC2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
SMILESFc1cc2c(cc1I)nc(CCCl)n2CC1CCOC1
InChIInChI=1S/C14H15ClFIN2O/c15-3-1-14-18-12-6-11(17)10(16)5-13(12)19(14)7-9-2-4-20-8-9/h5-6,9H,1-4,7-8H2
InChIKeyPBXGSJPIQKZVSU-UHFFFAOYSA-N
MW408.64 g/mol
LogP3.60
Rot. Bonds4

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

2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole (PubChem CID 66093448) has the molecular formula C14H15ClFIN2O and a molecular weight of 408.64 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
PubChem CID66093448
Molecular FormulaC14H15ClFIN2O
Molecular Weight408.64 g/mol
Exact Mass407.99
IUPAC Name2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
SMILESFc1cc2c(cc1I)nc(CCCl)n2CC1CCOC1
InChIInChI=1S/C14H15ClFIN2O/c15-3-1-14-18-12-6-11(17)10(16)5-13(12)19(14)7-9-2-4-20-8-9/h5-6,9H,1-4,7-8H2
InChIKeyPBXGSJPIQKZVSU-UHFFFAOYSA-N
XLogP3.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.64
LogP ≤ 53.60
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

2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863
5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348
2-(2-chloroethyl)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885
6-chloro-2-(chloromethyl)-1-(oxolan-3-ylmethyl)benzimidazole
CID 113316358
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
5-fluoro-6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66102138
2-(chloromethyl)-5-fluoro-6-methyl-1-(oxan-3-ylmethyl)benzimidazole
CID 103593592
2-(2-chloroethyl)-1-(oxan-4-ylmethyl)benzimidazole
CID 63713165
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazole
CID 66111998
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
5-bromo-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 66087092
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole (CID 66093448) is 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole is Fc1cc2c(cc1I)nc(CCCl)n2CC1CCOC1.
What is the InChIKey of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole?
The InChIKey is PBXGSJPIQKZVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFIN2O/c15-3-1-14-18-12-6-11(17)10(16)5-13(12)19(14)7-9-2-4-20-8-9/h5-6,9H,1-4,7-8H2.
What are the key properties of 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole?
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole has a molecular weight of 408.64 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 66093448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).