2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole

C20H21BrClFN2O2 — CID 68817155

IUPAC2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole
SMILESCCC(CC)c1cccc2nc(Oc3c(F)cc(Br)cc3Cl)n(COC)c12
InChIInChI=1S/C20H21BrClFN2O2/c1-4-12(5-2)14-7-6-8-17-18(14)25(11-26-3)20(24-17)27-19-15(22)9-13(21)10-16(19)23/h6-10,12H,4-5,11H2,1-3H3
InChIKeySZULYFCNAXNWNE-UHFFFAOYSA-N
MW455.76 g/mol
LogP6.89
Rot. Bonds7

About 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole

2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole (PubChem CID 68817155) has the molecular formula C20H21BrClFN2O2 and a molecular weight of 455.76 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole
PubChem CID68817155
Molecular FormulaC20H21BrClFN2O2
Molecular Weight455.76 g/mol
Exact Mass454.05
IUPAC Name2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole
SMILESCCC(CC)c1cccc2nc(Oc3c(F)cc(Br)cc3Cl)n(COC)c12
InChIInChI=1S/C20H21BrClFN2O2/c1-4-12(5-2)14-7-6-8-17-18(14)25(11-26-3)20(24-17)27-19-15(22)9-13(21)10-16(19)23/h6-10,12H,4-5,11H2,1-3H3
InChIKeySZULYFCNAXNWNE-UHFFFAOYSA-N
XLogP6.89
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.76
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole?
The IUPAC name of 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole (CID 68817155) is 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole.
What is the SMILES notation for 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole?
The canonical SMILES for 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole is CCC(CC)c1cccc2nc(Oc3c(F)cc(Br)cc3Cl)n(COC)c12.
What is the InChIKey of 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole?
The InChIKey is SZULYFCNAXNWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFN2O2/c1-4-12(5-2)14-7-6-8-17-18(14)25(11-26-3)20(24-17)27-19-15(22)9-13(21)10-16(19)23/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole?
2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole has a molecular weight of 455.76 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-6-fluorophenoxy)-1-(methoxymethyl)-7-pentan-3-ylbenzimidazole is sourced from PubChem (CID 68817155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).