2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane

C21H39FN2 — CID 176841496

IUPAC2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CCC(CN2CC3CCC2CN3C(C)(C)C)CC1F
InChIInChI=1S/C21H39FN2/c1-20(2,3)18-10-7-15(11-19(18)22)12-23-13-17-9-8-16(23)14-24(17)21(4,5)6/h15-19H,7-14H2,1-6H3
InChIKeyYIBTUPRMCYHKEY-UHFFFAOYSA-N
MW338.56 g/mol
LogP4.73
Rot. Bonds2

About 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane

2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane (PubChem CID 176841496) has the molecular formula C21H39FN2 and a molecular weight of 338.56 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane
PubChem CID176841496
Molecular FormulaC21H39FN2
Molecular Weight338.56 g/mol
Exact Mass338.31
IUPAC Name2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CCC(CN2CC3CCC2CN3C(C)(C)C)CC1F
InChIInChI=1S/C21H39FN2/c1-20(2,3)18-10-7-15(11-19(18)22)12-23-13-17-9-8-16(23)14-24(17)21(4,5)6/h15-19H,7-14H2,1-6H3
InChIKeyYIBTUPRMCYHKEY-UHFFFAOYSA-N
XLogP4.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane with MolForge

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Related Compounds

1-Tert-butyl-4-[[4-(2,2-dimethylpropyl)-1-fluorocyclohexyl]methyl]piperazine
CID 135273179
(4R,6S)-1,4-ditert-butyl-2-[[(2R,4S)-1-tert-butyl-4-methylpiperidin-2-yl]methyl]-6-[[(4S,6R)-1-tert-butyl-4-methyl-6-(trifluoromethyl)piperidin-2-yl]methyl]piperidine
CID 146656702
(6R)-1,4-ditert-butyl-2-[[(2S)-1,4-ditert-butyl-6-[[(2R)-1,4-ditert-butylpiperidin-2-yl]methyl]piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
CID 146657050
9-Fluoro-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-9-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-azaspiro[5.5]undecane
CID 171748241
1-Tert-butyl-4-[(4-tert-butyl-1-fluorocyclohexyl)methyl]piperazine
CID 172546509
9-Fluoro-9-[(4-methylpiperazin-1-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3-azaspiro[5.5]undecane
CID 174276695
1-Tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]piperazine
CID 176841251
1-Tert-butyl-4-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2-fluoro-6-methylpiperazine
CID 176841384
3-Tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 176841431
4-Tert-butyl-1-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,6-dimethylpiperazine
CID 176841834
6-Tert-butyl-3-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 176841876
1-[4-[1-(2,4-Dimethylpentan-2-yl)-4-fluoropiperidin-4-yl]-2,4-dimethylpentan-2-yl]-4-methylpiperazine
CID 156719610

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane (CID 176841496) is 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane is CC(C)(C)C1CCC(CN2CC3CCC2CN3C(C)(C)C)CC1F.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is YIBTUPRMCYHKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN2/c1-20(2,3)18-10-7-15(11-19(18)22)12-23-13-17-9-8-16(23)14-24(17)21(4,5)6/h15-19H,7-14H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane?
2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 338.56 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 176841496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).