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

C10H6F9NO — CID 12743659

IUPAC1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F9NO/c11-8(12,13)6(21)20-5-2-1-4(3-5)7(20,9(14,15)16)10(17,18)19/h1-2,4-5H,3H2
InChIKeyXVKHFUWFYKPUHD-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.20
Rot. Bonds

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

1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone (PubChem CID 12743659) has the molecular formula C10H6F9NO and a molecular weight of 327.15 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone
PubChem CID12743659
Molecular FormulaC10H6F9NO
Molecular Weight327.15 g/mol
Exact Mass327.03
IUPAC Name1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6F9NO/c11-8(12,13)6(21)20-5-2-1-4(3-5)7(20,9(14,15)16)10(17,18)19/h1-2,4-5H,3H2
InChIKeyXVKHFUWFYKPUHD-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.20
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]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone (CID 12743659) is 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone is O=C(N1C2C=CC(C2)C1(C(F)(F)F)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]-2,2,2-trifluoroethanone?
The InChIKey is XVKHFUWFYKPUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F9NO/c11-8(12,13)6(21)20-5-2-1-4(3-5)7(20,9(14,15)16)10(17,18)19/h1-2,4-5H,3H2.
What are the key properties of 1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone?
1-[3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 327.15 g/mol, XLogP of 3.20, 0 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]-2,2,2-trifluoroethanone is sourced from PubChem (CID 12743659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).