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

C12H7F12NO — CID 12828108

IUPAC1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F12NO/c13-9(14,15)6(10(16,17)18)7(26)25-5-2-1-4(3-5)8(25,11(19,20)21)12(22,23)24/h1-2,4-6H,3H2
InChIKeyRUPLKRVADMRLBP-UHFFFAOYSA-N
MW409.17 g/mol
LogP4.38
Rot. Bonds1

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

1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 12828108) has the molecular formula C12H7F12NO and a molecular weight of 409.17 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID12828108
Molecular FormulaC12H7F12NO
Molecular Weight409.17 g/mol
Exact Mass409.03
IUPAC Name1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H7F12NO/c13-9(14,15)6(10(16,17)18)7(26)25-5-2-1-4(3-5)8(25,11(19,20)21)12(22,23)24/h1-2,4-6H,3H2
InChIKeyRUPLKRVADMRLBP-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 54.38
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]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 12828108) is 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)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]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is RUPLKRVADMRLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F12NO/c13-9(14,15)6(10(16,17)18)7(26)25-5-2-1-4(3-5)8(25,11(19,20)21)12(22,23)24/h1-2,4-6H,3H2.
What are the key properties of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 409.17 g/mol, XLogP of 4.38, 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]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 12828108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).