5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol

C15H11F17O2 — CID 19097007

IUPAC5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESC1C2CC(C1C(C2O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C15H11F17O2/c16-8(17,5-2-3-1-4(5)7(34)6(3)33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3-7,33-34H,1-2H2
InChIKeyKKAUOARAVFIKJO-UHFFFAOYSA-N
MW546.22 g/mol
LogP5.80
Rot. Bonds7

About 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol

5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol (PubChem CID 19097007) has the molecular formula C15H11F17O2 and a molecular weight of 546.22 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol
PubChem CID19097007
Molecular FormulaC15H11F17O2
Molecular Weight546.22 g/mol
Exact Mass546.05
IUPAC Name5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESC1C2CC(C1C(C2O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C15H11F17O2/c16-8(17,5-2-3-1-4(5)7(34)6(3)33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3-7,33-34H,1-2H2
InChIKeyKKAUOARAVFIKJO-UHFFFAOYSA-N
XLogP5.80
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms34
Complexity788

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol (CID 19097007) is 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol is C1C2CC(C1C(C2O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is KKAUOARAVFIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F17O2/c16-8(17,5-2-3-1-4(5)7(34)6(3)33)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h3-7,33-34H,1-2H2.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol?
5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 546.22 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)bicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 19097007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).