9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol

C12H18F3NO — CID 171952304

IUPAC9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESC=C(C(F)(F)F)C1(O)CC2CCCC(C1)N2C
InChIInChI=1S/C12H18F3NO/c1-8(12(13,14)15)11(17)6-9-4-3-5-10(7-11)16(9)2/h9-10,17H,1,3-7H2,2H3
InChIKeyCFWUGEOGWAHHMH-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.48
Rot. Bonds1

About 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol

9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952304) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171952304
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESC=C(C(F)(F)F)C1(O)CC2CCCC(C1)N2C
InChIInChI=1S/C12H18F3NO/c1-8(12(13,14)15)11(17)6-9-4-3-5-10(7-11)16(9)2/h9-10,17H,1,3-7H2,2H3
InChIKeyCFWUGEOGWAHHMH-UHFFFAOYSA-N
XLogP2.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

9-Methyl-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171951291
8-Methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952294
3-(3,3,3-Trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952303
Tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952306
9-Methyl-3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964311
9-Methyl-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964336
3-Hex-5-enyl-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952108
9-Methyl-3-(1-trimethylsilylethenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952279
9-Methyl-3-(2-methylprop-2-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952473
3-But-2-en-2-yl-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952498
9-Methyl-3-(2-methylprop-1-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952544
3-But-3-enyl-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952639

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171952304) is 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol is C=C(C(F)(F)F)C1(O)CC2CCCC(C1)N2C.
What is the InChIKey of 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is CFWUGEOGWAHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-8(12(13,14)15)11(17)6-9-4-3-5-10(7-11)16(9)2/h9-10,17H,1,3-7H2,2H3.
What are the key properties of 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 249.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).