(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone

C14H18F3NO — CID 137444346

IUPAC(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
SMILESCC1=CC2CCC(C1)N2C(=O)C1CC(C(F)(F)F)C1
InChIInChI=1S/C14H18F3NO/c1-8-4-11-2-3-12(5-8)18(11)13(19)9-6-10(7-9)14(15,16)17/h4,9-12H,2-3,5-7H2,1H3
InChIKeyJALULWOWLYPJIW-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.28
Rot. Bonds1

About (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone

(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone (PubChem CID 137444346) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
PubChem CID137444346
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone
SMILESCC1=CC2CCC(C1)N2C(=O)C1CC(C(F)(F)F)C1
InChIInChI=1S/C14H18F3NO/c1-8-4-11-2-3-12(5-8)18(11)13(19)9-6-10(7-9)14(15,16)17/h4,9-12H,2-3,5-7H2,1H3
InChIKeyJALULWOWLYPJIW-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.28
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 (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
The IUPAC name of (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone (CID 137444346) is (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone.
What is the SMILES notation for (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
The canonical SMILES for (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone is CC1=CC2CCC(C1)N2C(=O)C1CC(C(F)(F)F)C1.
What is the InChIKey of (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
The InChIKey is JALULWOWLYPJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-8-4-11-2-3-12(5-8)18(11)13(19)9-6-10(7-9)14(15,16)17/h4,9-12H,2-3,5-7H2,1H3.
What are the key properties of (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone?
(3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone has a molecular weight of 273.30 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-[3-(trifluoromethyl)cyclobutyl]methanone is sourced from PubChem (CID 137444346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).