5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene

C13H9F13 — CID 22165195

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC2=CCC1C2
InChIInChI=1S/C13H9F13/c14-8(15,7-4-5-1-2-6(7)3-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1,6-7H,2-4H2
InChIKeyDEGPNMSWFBDOLX-UHFFFAOYSA-N
MW412.19 g/mol
LogP6.08
Rot. Bonds5

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene

5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene (PubChem CID 22165195) has the molecular formula C13H9F13 and a molecular weight of 412.19 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene
PubChem CID22165195
Molecular FormulaC13H9F13
Molecular Weight412.19 g/mol
Exact Mass412.05
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC2=CCC1C2
InChIInChI=1S/C13H9F13/c14-8(15,7-4-5-1-2-6(7)3-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1,6-7H,2-4H2
InChIKeyDEGPNMSWFBDOLX-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.19
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene with MolForge

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Related Compounds

5-(Nonafluorobutyl)bicyclo[2.2.1]hept-2-ene
CID 14024088
Bicyclo(2.2.1)hept-2-ene, 2-trifluoromethyl-
CID 145604
5,5,6-Trifluoro-6-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 3429600
5-(Trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 13070154
5-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 13685039
5-Fluoro-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 58779461
6-(Difluoromethylidene)-5,5-dimethylbicyclo[2.2.1]hept-2-ene
CID 12769993
5,6-Bis(trifluoromethyl)norbornadiene
CID 129694511
1,2,3,4,7,7-Hexafluoro-5-vinylbicyclo[2.2.1]hept-2-ene
CID 543102
1,3,5,6-Tetrakis(trifluoromethyl)cyclohex-1-ene
CID 550520
(1S,4R,5S,6R)-5,6-difluoro-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 21731428
(1S,4R,5R,6S)-5,6-difluoro-5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 21731429

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene (CID 22165195) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CC2=CCC1C2.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene?
The InChIKey is DEGPNMSWFBDOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F13/c14-8(15,7-4-5-1-2-6(7)3-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1,6-7H,2-4H2.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene?
5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene has a molecular weight of 412.19 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-1-ene is sourced from PubChem (CID 22165195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).