3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol

C12H20F3NO — CID 171964310

IUPAC3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(CCCC(F)(F)F)CC2CCCC(C1)N2
InChIInChI=1S/C12H20F3NO/c13-12(14,15)6-2-5-11(17)7-9-3-1-4-10(8-11)16-9/h9-10,16-17H,1-8H2
InChIKeyPXCDQLLVPRVEEN-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.75
Rot. Bonds3

About 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol

3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171964310) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171964310
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(CCCC(F)(F)F)CC2CCCC(C1)N2
InChIInChI=1S/C12H20F3NO/c13-12(14,15)6-2-5-11(17)7-9-3-1-4-10(8-11)16-9/h9-10,16-17H,1-8H2
InChIKeyPXCDQLLVPRVEEN-UHFFFAOYSA-N
XLogP2.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

1-((Piperidin-2-yl)methyl)cyclohexan-1-ol
CID 68606633
3-(Trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 50990618
(1R,5S)-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 52420910
3-(3,3,3-Trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 64566988
(1S,5S)-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 98113066
(1R,5R)-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 98113068
1-(3,3-Difluorocyclopentyl)-2-methyl-3-piperidin-2-ylpropan-2-ol
CID 114224530
3-(4,4,4-Trifluorobutyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 115515305
5,5,5-Trifluoro-2-methyl-1-piperidin-2-ylpentan-2-ol
CID 116009422
1,1,1-Trifluoro-2-methyl-3-piperidin-2-ylpropan-2-ol
CID 116009524
1,1-Difluoro-2-methyl-3-piperidin-2-ylpropan-2-ol
CID 116009549
6,6,6-Trifluoro-2-methyl-1-piperidin-2-ylhexan-2-ol
CID 116009551

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171964310) is 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol is OC1(CCCC(F)(F)F)CC2CCCC(C1)N2.
What is the InChIKey of 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is PXCDQLLVPRVEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c13-12(14,15)6-2-5-11(17)7-9-3-1-4-10(8-11)16-9/h9-10,16-17H,1-8H2.
What are the key properties of 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol?
3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 251.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171964310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).