5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene

C13H19F3 — CID 135202055

IUPAC5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)CCCCCC1CC2C=CC1C2
InChIInChI=1S/C13H19F3/c14-13(15,16)7-3-1-2-4-11-8-10-5-6-12(11)9-10/h5-6,10-12H,1-4,7-9H2
InChIKeyIAFOOTWESQNXAY-UHFFFAOYSA-N
MW232.29 g/mol
LogP4.71
Rot. Bonds5

About 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene

5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 135202055) has the molecular formula C13H19F3 and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
PubChem CID135202055
Molecular FormulaC13H19F3
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)CCCCCC1CC2C=CC1C2
InChIInChI=1S/C13H19F3/c14-13(15,16)7-3-1-2-4-11-8-10-5-6-12(11)9-10/h5-6,10-12H,1-4,7-9H2
InChIKeyIAFOOTWESQNXAY-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene (CID 135202055) is 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene is FC(F)(F)CCCCCC1CC2C=CC1C2.
What is the InChIKey of 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is IAFOOTWESQNXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3/c14-13(15,16)7-3-1-2-4-11-8-10-5-6-12(11)9-10/h5-6,10-12H,1-4,7-9H2.
What are the key properties of 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene?
5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 232.29 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6,6-trifluorohexyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 135202055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).