5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol

C9H8F6O2 — CID 91713074

IUPAC5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol
SMILESOC1C2CC(C(C(F)(F)F)=C2C(F)(F)F)C1O
InChIInChI=1S/C9H8F6O2/c10-8(11,12)4-2-1-3(7(17)6(2)16)5(4)9(13,14)15/h2-3,6-7,16-17H,1H2
InChIKeyXUGJJHJQKLLIIC-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.78
Rot. Bonds

About 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol

5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol (PubChem CID 91713074) has the molecular formula C9H8F6O2 and a molecular weight of 262.15 g/mol. Its IUPAC name is 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol.

Molecular Properties

Compound Name5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol
PubChem CID91713074
Molecular FormulaC9H8F6O2
Molecular Weight262.15 g/mol
Exact Mass262.04
IUPAC Name5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol
SMILESOC1C2CC(C(C(F)(F)F)=C2C(F)(F)F)C1O
InChIInChI=1S/C9H8F6O2/c10-8(11,12)4-2-1-3(7(17)6(2)16)5(4)9(13,14)15/h2-3,6-7,16-17H,1H2
InChIKeyXUGJJHJQKLLIIC-UHFFFAOYSA-N
XLogP1.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol?
The IUPAC name of 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol (CID 91713074) is 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol.
What is the SMILES notation for 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol?
The canonical SMILES for 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol is OC1C2CC(C(C(F)(F)F)=C2C(F)(F)F)C1O.
What is the InChIKey of 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol?
The InChIKey is XUGJJHJQKLLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O2/c10-8(11,12)4-2-1-3(7(17)6(2)16)5(4)9(13,14)15/h2-3,6-7,16-17H,1H2.
What are the key properties of 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol?
5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol has a molecular weight of 262.15 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2,3-diol is sourced from PubChem (CID 91713074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).