4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one

C14H20F3NO — CID 171950167

IUPAC4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
SMILESCN1C2CCCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C14H20F3NO/c1-18-10-3-2-4-11(18)8-9(7-10)13(19)6-5-12(15)14(16)17/h9-11H,2-8H2,1H3
InChIKeyYHGFRAAGVAOBHH-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.68
Rot. Bonds4

About 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one

4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one (PubChem CID 171950167) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
PubChem CID171950167
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one
SMILESCN1C2CCCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C14H20F3NO/c1-18-10-3-2-4-11(18)8-9(7-10)13(19)6-5-12(15)14(16)17/h9-11H,2-8H2,1H3
InChIKeyYHGFRAAGVAOBHH-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 134965756
6-Fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)hexan-1-one
CID 171938024
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938073
1-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938074
5-Fluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171938704
5,5,5-Trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
CID 171950142
4,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171950157
1-(9-Azabicyclo[3.3.1]nonan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950166
Tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
1-(7,9-Dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 91573225
(1R,2R,5S)-9-methyl-2-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-one
CID 71769716
1-(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937878

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
The IUPAC name of 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one (CID 171950167) is 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one.
What is the SMILES notation for 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
The canonical SMILES for 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one is CN1C2CCCC1CC(C(=O)CCC(F)=C(F)F)C2.
What is the InChIKey of 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
The InChIKey is YHGFRAAGVAOBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-18-10-3-2-4-11(18)8-9(7-10)13(19)6-5-12(15)14(16)17/h9-11H,2-8H2,1H3.
What are the key properties of 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one?
4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one has a molecular weight of 275.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pent-4-en-1-one is sourced from PubChem (CID 171950167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).