5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole

C15H19Cl2FN2O — CID 82941965

IUPAC5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(C(C)Cl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H19Cl2FN2O/c1-3-6-21-7-4-5-20-14-9-12(18)11(17)8-13(14)19-15(20)10(2)16/h8-10H,3-7H2,1-2H3
InChIKeyBQMQJIJPFKMGMF-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.95
Rot. Bonds7

About 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole

5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole (PubChem CID 82941965) has the molecular formula C15H19Cl2FN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
PubChem CID82941965
Molecular FormulaC15H19Cl2FN2O
Molecular Weight333.23 g/mol
Exact Mass332.09
IUPAC Name5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole
SMILESCCCOCCCn1c(C(C)Cl)nc2cc(Cl)c(F)cc21
InChIInChI=1S/C15H19Cl2FN2O/c1-3-6-21-7-4-5-20-14-9-12(18)11(17)8-13(14)19-15(20)10(2)16/h8-10H,3-7H2,1-2H3
InChIKeyBQMQJIJPFKMGMF-UHFFFAOYSA-N
XLogP4.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole (CID 82941965) is 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole is CCCOCCCn1c(C(C)Cl)nc2cc(Cl)c(F)cc21.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole?
The InChIKey is BQMQJIJPFKMGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2O/c1-3-6-21-7-4-5-20-14-9-12(18)11(17)8-13(14)19-15(20)10(2)16/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole?
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole has a molecular weight of 333.23 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-6-fluoro-1-(3-propoxypropyl)benzimidazole is sourced from PubChem (CID 82941965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).