4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

C13H18F3NO — CID 171950157

IUPAC4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESCN1C2CCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C13H18F3NO/c1-17-9-2-3-10(17)7-8(6-9)12(18)5-4-11(14)13(15)16/h8-10H,2-7H2,1H3
InChIKeyBDOFEHDUEFKGNW-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.29
Rot. Bonds4

About 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one

4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (PubChem CID 171950157) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
PubChem CID171950157
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
SMILESCN1C2CCC1CC(C(=O)CCC(F)=C(F)F)C2
InChIInChI=1S/C13H18F3NO/c1-17-9-2-3-10(17)7-8(6-9)12(18)5-4-11(14)13(15)16/h8-10H,2-7H2,1H3
InChIKeyBDOFEHDUEFKGNW-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one 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

(1S,2S)-8-methyl-2-prop-2-enyl-8-azabicyclo[3.2.1]octan-3-one
CID 134966008
2-Methyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54292616
8-Methyl-2-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 54471378
2,4-Dimethyl-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 57195571
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
4,4,4-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)butan-1-one
CID 112680637
5,5,5-Trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
CID 112680732
6-Fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hexan-1-one
CID 171938014
1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 171938064
5-Fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
CID 171938694
1-(8-Azabicyclo[3.2.1]octan-3-yl)-4,5,5-trifluoropent-4-en-1-one
CID 171950156
Tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950158

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The IUPAC name of 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one (CID 171950157) is 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one.
What is the SMILES notation for 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The canonical SMILES for 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is CN1C2CCC1CC(C(=O)CCC(F)=C(F)F)C2.
What is the InChIKey of 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
The InChIKey is BDOFEHDUEFKGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-17-9-2-3-10(17)7-8(6-9)12(18)5-4-11(14)13(15)16/h8-10H,2-7H2,1H3.
What are the key properties of 4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one?
4,5,5-trifluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one has a molecular weight of 261.29 g/mol, XLogP of 3.29, 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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one is sourced from PubChem (CID 171950157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).