1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one

C12H13F6NO — CID 4190724

IUPAC1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6NO/c1-6(2)9(20)19-8-4-3-7(5-8)10(19,11(13,14)15)12(16,17)18/h3-4,6-8H,5H2,1-2H3
InChIKeyAQIOAZSUASUSRJ-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.29
Rot. Bonds1

About 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one

1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one (PubChem CID 4190724) has the molecular formula C12H13F6NO and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one
PubChem CID4190724
Molecular FormulaC12H13F6NO
Molecular Weight301.23 g/mol
Exact Mass301.09
IUPAC Name1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F6NO/c1-6(2)9(20)19-8-4-3-7(5-8)10(19,11(13,14)15)12(16,17)18/h3-4,6-8H,5H2,1-2H3
InChIKeyAQIOAZSUASUSRJ-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.29
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-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one (CID 4190724) is 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one?
The InChIKey is AQIOAZSUASUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO/c1-6(2)9(20)19-8-4-3-7(5-8)10(19,11(13,14)15)12(16,17)18/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one?
1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one has a molecular weight of 301.23 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4190724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).