4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one

C12H16F3NO — CID 145332365

IUPAC4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one
SMILESCC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-8-6-9-2-3-10(7-8)16(9)11(17)4-5-12(13,14)15/h6,9-10H,2-5,7H2,1H3
InChIKeyMIFXWQJEVMCXQU-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.04
Rot. Bonds2

About 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one

4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one (PubChem CID 145332365) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one
PubChem CID145332365
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one
SMILESCC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-8-6-9-2-3-10(7-8)16(9)11(17)4-5-12(13,14)15/h6,9-10H,2-5,7H2,1H3
InChIKeyMIFXWQJEVMCXQU-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.04
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 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one (CID 145332365) is 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one is CC1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
The InChIKey is MIFXWQJEVMCXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8-6-9-2-3-10(7-8)16(9)11(17)4-5-12(13,14)15/h6,9-10H,2-5,7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one?
4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one has a molecular weight of 247.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)butan-1-one is sourced from PubChem (CID 145332365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).