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

C12H18F3NO — CID 171964335

IUPAC3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(CCC(F)=C(F)F)CC2CCCC(C1)N2
InChIInChI=1S/C12H18F3NO/c13-10(11(14)15)4-5-12(17)6-8-2-1-3-9(7-12)16-8/h8-9,16-17H,1-7H2
InChIKeyOLYYYQCHERDVQC-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.88
Rot. Bonds3

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

3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171964335) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171964335
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(CCC(F)=C(F)F)CC2CCCC(C1)N2
InChIInChI=1S/C12H18F3NO/c13-10(11(14)15)4-5-12(17)6-8-2-1-3-9(7-12)16-8/h8-9,16-17H,1-7H2
InChIKeyOLYYYQCHERDVQC-UHFFFAOYSA-N
XLogP2.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
(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
3-(5-Fluoropentyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952253
3-(3,3,3-Trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952303
3-(4-Fluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952932
3-(4,4,4-Trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964310
3-(3,4,4-Trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171964325
9-Methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964336
3-Methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 45792730
(1R,5S)-3-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 51893327

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171964335) is 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol is OC1(CCC(F)=C(F)F)CC2CCCC(C1)N2.
What is the InChIKey of 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is OLYYYQCHERDVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c13-10(11(14)15)4-5-12(17)6-8-2-1-3-9(7-12)16-8/h8-9,16-17H,1-7H2.
What are the key properties of 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 249.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171964335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).