6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole

C17H21BrF2N2O — CID 126572494

IUPAC6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole
SMILESCOC(C)Cn1c(C2CCC(F)(F)CC2)nc2ccc(Br)cc21
InChIInChI=1S/C17H21BrF2N2O/c1-11(23-2)10-22-15-9-13(18)3-4-14(15)21-16(22)12-5-7-17(19,20)8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyRILJFCAEJJPWSO-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.13
Rot. Bonds4

About 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole

6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole (PubChem CID 126572494) has the molecular formula C17H21BrF2N2O and a molecular weight of 387.27 g/mol. Its IUPAC name is 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole
PubChem CID126572494
Molecular FormulaC17H21BrF2N2O
Molecular Weight387.27 g/mol
Exact Mass386.08
IUPAC Name6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole
SMILESCOC(C)Cn1c(C2CCC(F)(F)CC2)nc2ccc(Br)cc21
InChIInChI=1S/C17H21BrF2N2O/c1-11(23-2)10-22-15-9-13(18)3-4-14(15)21-16(22)12-5-7-17(19,20)8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyRILJFCAEJJPWSO-UHFFFAOYSA-N
XLogP5.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole?
The IUPAC name of 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole (CID 126572494) is 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole is COC(C)Cn1c(C2CCC(F)(F)CC2)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole?
The InChIKey is RILJFCAEJJPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2N2O/c1-11(23-2)10-22-15-9-13(18)3-4-14(15)21-16(22)12-5-7-17(19,20)8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole?
6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole has a molecular weight of 387.27 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4,4-difluorocyclohexyl)-1-(2-methoxypropyl)benzimidazole is sourced from PubChem (CID 126572494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).