1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one

C15H22F3NO — CID 137444301

IUPAC1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-14(2,3)10-8-11-4-5-12(9-10)19(11)13(20)6-7-15(16,17)18/h8,11-12H,4-7,9H2,1-3H3
InChIKeyJPOQDMJILZXTQW-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.06
Rot. Bonds2

About 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one

1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 137444301) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one
PubChem CID137444301
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-14(2,3)10-8-11-4-5-12(9-10)19(11)13(20)6-7-15(16,17)18/h8,11-12H,4-7,9H2,1-3H3
InChIKeyJPOQDMJILZXTQW-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.06
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 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one (CID 137444301) is 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one is CC(C)(C)C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is JPOQDMJILZXTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-14(2,3)10-8-11-4-5-12(9-10)19(11)13(20)6-7-15(16,17)18/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one?
1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 289.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 137444301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).