9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one

C11H13F3O2 — CID 100927559

IUPAC9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)C2C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O2/c12-11(13,14)10(16)9-6-2-1-3-7(9)5-8(15)4-6/h6-7,9H,1-5H2
InChIKeyVRACPCPZEIAECS-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.51
Rot. Bonds1

About 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one

9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one (PubChem CID 100927559) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one
PubChem CID100927559
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(C1)C2C(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O2/c12-11(13,14)10(16)9-6-2-1-3-7(9)5-8(15)4-6/h6-7,9H,1-5H2
InChIKeyVRACPCPZEIAECS-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
(3aS,3bS,6aR,7aS)-1,2,3,3a,3b,4,6,6a,7,7a-decahydrocyclopenta[a]pentalen-5-one
CID 159431469
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815
8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 15252306
bromo 3-oxobicyclo[3.2.1]octane-8-carboxylate
CID 142114264
bicyclo[3.2.0]heptan-3-one
CID 12550422
N-[(3aS,5R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-2,2,2-trifluoroacetamide
CID 125180957
(2S)-2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
CID 98060988
(3S)-3-aminocyclopentan-1-one;2,2,2-trifluoroacetic acid
CID 169448459
2,2-dimethyl-1-[(1R,5S)-3-oxabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 135302142
2-(2,2,2-trifluoroacetyl)thian-4-one
CID 45081083
N-cyclohexyl-2,2,2-trifluoro-N-hydroxyacetamide
CID 10262560

Frequently Asked Questions

What is the IUPAC name of 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one (CID 100927559) is 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(C1)C2C(=O)C(F)(F)F.
What is the InChIKey of 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one?
The InChIKey is VRACPCPZEIAECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c12-11(13,14)10(16)9-6-2-1-3-7(9)5-8(15)4-6/h6-7,9H,1-5H2.
What are the key properties of 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one?
9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one has a molecular weight of 234.22 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2,2-trifluoroacetyl)bicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 100927559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).