3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

C18H33FN2 — CID 155644601

IUPAC3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESCC(C)(C)N1C(CC2CCCC(F)C2)NC2CCCCC21
InChIInChI=1S/C18H33FN2/c1-18(2,3)21-16-10-5-4-9-15(16)20-17(21)12-13-7-6-8-14(19)11-13/h13-17,20H,4-12H2,1-3H3
InChIKeyWUJQNPBSKRMQCA-UHFFFAOYSA-N
MW296.47 g/mol
LogP4.25
Rot. Bonds2

About 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole

3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (PubChem CID 155644601) has the molecular formula C18H33FN2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.

Molecular Properties

Compound Name3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
PubChem CID155644601
Molecular FormulaC18H33FN2
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole
SMILESCC(C)(C)N1C(CC2CCCC(F)C2)NC2CCCCC21
InChIInChI=1S/C18H33FN2/c1-18(2,3)21-16-10-5-4-9-15(16)20-17(21)12-13-7-6-8-14(19)11-13/h13-17,20H,4-12H2,1-3H3
InChIKeyWUJQNPBSKRMQCA-UHFFFAOYSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The IUPAC name of 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole (CID 155644601) is 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole.
What is the SMILES notation for 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The canonical SMILES for 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is CC(C)(C)N1C(CC2CCCC(F)C2)NC2CCCCC21.
What is the InChIKey of 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
The InChIKey is WUJQNPBSKRMQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33FN2/c1-18(2,3)21-16-10-5-4-9-15(16)20-17(21)12-13-7-6-8-14(19)11-13/h13-17,20H,4-12H2,1-3H3.
What are the key properties of 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole?
3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole has a molecular weight of 296.47 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[(3-fluorocyclohexyl)methyl]-1,2,3a,4,5,6,7,7a-octahydrobenzimidazole is sourced from PubChem (CID 155644601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).