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

C14H22F3NO — CID 171950142

IUPAC5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
SMILESCN1C2CCCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C14H22F3NO/c1-18-11-4-2-5-12(18)9-10(8-11)13(19)6-3-7-14(15,16)17/h10-12H,2-9H2,1H3
InChIKeyKLUZKTKXBFRCFC-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.55
Rot. Bonds4

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

5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one (PubChem CID 171950142) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
PubChem CID171950142
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one
SMILESCN1C2CCCC1CC(C(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C14H22F3NO/c1-18-11-4-2-5-12(18)9-10(8-11)13(19)6-3-7-14(15,16)17/h10-12H,2-9H2,1H3
InChIKeyKLUZKTKXBFRCFC-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-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

5-Methyl-9-azabicyclo[3.3.1]nonan-3-one, N-trifluoroacetyl
CID 91752873
2-(4,4-Difluoro-3-oxopentyl)-1-azabicyclo[2.2.2]octan-3-one
CID 167650201
2-methyl-1-[(2S,4R)-1-propan-2-yl-4-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 176816765
9-(3,3,3-Trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 63227668
2-[1-(3,3,3-Trifluoropropyl)piperidin-2-yl]cyclohexan-1-one
CID 79552648
2-[1-(2,2,2-Trifluoroethyl)piperidin-2-yl]cyclohexan-1-one
CID 79552727
2-[1-(2,2-Difluoroethyl)piperidin-2-yl]cyclohexan-1-one
CID 79553105
9-(4,4,4-Trifluorobutan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 105927871
9-(5,5,5-Trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 113328112
2-[1-(4,4,4-Trifluorobutyl)piperidin-2-yl]cyclohexan-1-one
CID 115513983
9-(4,4,4-Trifluorobutyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 115522276
9-(1,1-Difluoropropan-2-yl)-9-azabicyclo[3.3.1]nonan-3-one
CID 130948188

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one (CID 171950142) is 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one is CN1C2CCCC1CC(C(=O)CCCC(F)(F)F)C2.
What is the InChIKey of 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
The InChIKey is KLUZKTKXBFRCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-18-11-4-2-5-12(18)9-10(8-11)13(19)6-3-7-14(15,16)17/h10-12H,2-9H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one?
5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one has a molecular weight of 277.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)pentan-1-one is sourced from PubChem (CID 171950142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).