5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene

C23H28F6 — CID 159763682

IUPAC5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1CC2C=CC1C2.FC1(F)CC2C=CC1C2.FCC1CC2C=CC1C2
InChIInChI=1S/C8H9F3.C8H11F.C7H8F2/c9-8(10,11)7-4-5-1-2-6(7)3-5;9-5-8-4-6-1-2-7(8)3-6;8-7(9)4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2;1-2,6-8H,3-5H2;1-2,5-6H,3-4H2
InChIKeyNFFMDHPTMUQIER-UHFFFAOYSA-N
MW418.47 g/mol
LogP7.15
Rot. Bonds1

About 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene

5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 159763682) has the molecular formula C23H28F6 and a molecular weight of 418.47 g/mol. Its IUPAC name is 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID159763682
Molecular FormulaC23H28F6
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1CC2C=CC1C2.FC1(F)CC2C=CC1C2.FCC1CC2C=CC1C2
InChIInChI=1S/C8H9F3.C8H11F.C7H8F2/c9-8(10,11)7-4-5-1-2-6(7)3-5;9-5-8-4-6-1-2-7(8)3-6;8-7(9)4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2;1-2,6-8H,3-5H2;1-2,5-6H,3-4H2
InChIKeyNFFMDHPTMUQIER-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

(1S,4R,5S)-5-(bromomethyl)bicyclo[2.2.1]hept-2-ene
CID 99137828
CID 123207984
CID 123207984
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 51777258
5-(1,1,2,3,3,3-hexafluoropropyl)bicyclo[2.2.1]hept-2-ene
CID 152653789
(1R,4R)-5-(chloromethyl)bicyclo[2.2.1]hept-2-ene
CID 11815475
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 135202055
1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
CID 162591064
2-bicyclo[2.2.1]hept-5-enylmethanamine;methane
CID 169244944
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]hept-2-ene
CID 14024089
5-(2,2,3,3,4,4,5,5-octafluoropentyl)bicyclo[2.2.1]hept-2-ene
CID 88896278

Frequently Asked Questions

What is the IUPAC name of 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene (CID 159763682) is 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene is FC(F)(F)C1CC2C=CC1C2.FC1(F)CC2C=CC1C2.FCC1CC2C=CC1C2.
What is the InChIKey of 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is NFFMDHPTMUQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3.C8H11F.C7H8F2/c9-8(10,11)7-4-5-1-2-6(7)3-5;9-5-8-4-6-1-2-7(8)3-6;8-7(9)4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2;1-2,6-8H,3-5H2;1-2,5-6H,3-4H2.
What are the key properties of 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene?
5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 418.47 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluorobicyclo[2.2.1]hept-2-ene;5-(fluoromethyl)bicyclo[2.2.1]hept-2-ene;5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 159763682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).