2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one

C15H22F3NO — CID 126750258

IUPAC2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC2CCCC(C1)C2=CC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-14(2,3)13(20)19-8-10-5-4-6-11(9-19)12(10)7-15(16,17)18/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyVWGBCXNVJUQSKX-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.78
Rot. Bonds

About 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one

2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one (PubChem CID 126750258) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one
PubChem CID126750258
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC2CCCC(C1)C2=CC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-14(2,3)13(20)19-8-10-5-4-6-11(9-19)12(10)7-15(16,17)18/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyVWGBCXNVJUQSKX-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one (CID 126750258) is 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one is CC(C)(C)C(=O)N1CC2CCCC(C1)C2=CC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one?
The InChIKey is VWGBCXNVJUQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-14(2,3)13(20)19-8-10-5-4-6-11(9-19)12(10)7-15(16,17)18/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one?
2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[9-(2,2,2-trifluoroethylidene)-3-azabicyclo[3.3.1]nonan-3-yl]propan-1-one is sourced from PubChem (CID 126750258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).