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

C13H20F3NO — CID 171964336

IUPAC9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCN1C2CCCC1CC(O)(CCC(F)=C(F)F)C2
InChIInChI=1S/C13H20F3NO/c1-17-9-3-2-4-10(17)8-13(18,7-9)6-5-11(14)12(15)16/h9-10,18H,2-8H2,1H3
InChIKeyJHWRQZVONJHTGG-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.22
Rot. Bonds3

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

9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171964336) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171964336
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCN1C2CCCC1CC(O)(CCC(F)=C(F)F)C2
InChIInChI=1S/C13H20F3NO/c1-17-9-3-2-4-10(17)8-13(18,7-9)6-5-11(14)12(15)16/h9-10,18H,2-8H2,1H3
InChIKeyJHWRQZVONJHTGG-UHFFFAOYSA-N
XLogP3.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-Methyl-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171951291
3-(5-Fluoropentyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952254
9-Methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952304
3-(4-Fluorobutyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952933
9-Methyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964311
8-Methyl-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171964326
3-(3,4,4-Trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964335
Tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
3-Methyl-9-(propan-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 21304869
3-Methyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 45792731
(1S,5R)-3-methyl-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-ol
CID 51893329
(1S,5R)-3-methyl-9-propyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 51893331

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171964336) is 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol is CN1C2CCCC1CC(O)(CCC(F)=C(F)F)C2.
What is the InChIKey of 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is JHWRQZVONJHTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-17-9-3-2-4-10(17)8-13(18,7-9)6-5-11(14)12(15)16/h9-10,18H,2-8H2,1H3.
What are the key properties of 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol?
9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 263.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171964336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).