5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol

C13H11F13O2 — CID 19097005

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC1C2CC(C1O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C13H11F13O2/c14-8(15,5-2-3-1-4(5)7(28)6(3)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3-7,27-28H,1-2H2
InChIKeyDNHGXHBRCYRAEI-UHFFFAOYSA-N
MW446.20 g/mol
LogP4.10
Rot. Bonds5

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

5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol (PubChem CID 19097005) has the molecular formula C13H11F13O2 and a molecular weight of 446.20 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]heptane-2,3-diol.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol
PubChem CID19097005
Molecular FormulaC13H11F13O2
Molecular Weight446.20 g/mol
Exact Mass446.06
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC1C2CC(C1O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C13H11F13O2/c14-8(15,5-2-3-1-4(5)7(28)6(3)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3-7,27-28H,1-2H2
InChIKeyDNHGXHBRCYRAEI-UHFFFAOYSA-N
XLogP4.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.20
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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]heptane-2,3-diol?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol (CID 19097005) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol.
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]heptane-2,3-diol?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol is OC1C2CC(C1O)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is DNHGXHBRCYRAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O2/c14-8(15,5-2-3-1-4(5)7(28)6(3)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3-7,27-28H,1-2H2.
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]heptane-2,3-diol?
5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 446.20 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 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]heptane-2,3-diol is sourced from PubChem (CID 19097005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).