2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C10H8F6O — CID 142893812

IUPAC2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESO=C(C1C2C=CC(C2)C1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O/c11-9(12,13)7-5-2-1-4(3-5)6(7)8(17)10(14,15)16/h1-2,4-7H,3H2
InChIKeyQFJNDQJRWPNXPD-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.12
Rot. Bonds1

About 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 142893812) has the molecular formula C10H8F6O and a molecular weight of 258.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID142893812
Molecular FormulaC10H8F6O
Molecular Weight258.16 g/mol
Exact Mass258.05
IUPAC Name2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESO=C(C1C2C=CC(C2)C1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O/c11-9(12,13)7-5-2-1-4(3-5)6(7)8(17)10(14,15)16/h1-2,4-7H,3H2
InChIKeyQFJNDQJRWPNXPD-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl (8,9,10-trinorborn-5-en-2-yl) ketone
CID 107366
US20230312476, Example 17
CID 166959723
endo-2-Acetyl-5-norbornene
CID 11040758
2-Propanoyl-5-norbornene
CID 13659003
1-(2-Fluoro-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
CID 72805414
(3aR,5S,6S,6aS)-6-(difluoromethyl)-5-ethenyl-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 102106949
1-(2-Fluoro-2-bicyclo[2.2.1]hept-5-enyl)pentan-1-one
CID 102259416
1-[(1R,2S,3S,4S)-3-(difluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 134945575
(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 134979376
(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 134979946
(A+/-) 2-(cyclohex-2-en-1-yldifluoromethyl)cyclopentan-1-one
CID 168301377
1-(1R,2R,4R)-Bicyclo[2.2.1]hept-5-en-2-yl-1-propanone
CID 11263582

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 142893812) is 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is O=C(C1C2C=CC(C2)C1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is QFJNDQJRWPNXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O/c11-9(12,13)7-5-2-1-4(3-5)6(7)8(17)10(14,15)16/h1-2,4-7H,3H2.
What are the key properties of 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 258.16 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 142893812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).