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

C14H13F13O2 — CID 19097006

IUPAC5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC1C2CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C2)C1O
InChIInChI=1S/C14H13F13O2/c15-9(16,3-5-1-4-2-6(5)8(29)7(4)28)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-8,28-29H,1-3H2
InChIKeyYBGJYZPOHDEEQF-UHFFFAOYSA-N
MW460.23 g/mol
LogP4.49
Rot. Bonds6

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

5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol (PubChem CID 19097006) has the molecular formula C14H13F13O2 and a molecular weight of 460.23 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol
PubChem CID19097006
Molecular FormulaC14H13F13O2
Molecular Weight460.23 g/mol
Exact Mass460.07
IUPAC Name5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC1C2CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C2)C1O
InChIInChI=1S/C14H13F13O2/c15-9(16,3-5-1-4-2-6(5)8(29)7(4)28)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-8,28-29H,1-3H2
InChIKeyYBGJYZPOHDEEQF-UHFFFAOYSA-N
XLogP4.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.23
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol (CID 19097006) is 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol is OC1C2CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C2)C1O.
What is the InChIKey of 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is YBGJYZPOHDEEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F13O2/c15-9(16,3-5-1-4-2-6(5)8(29)7(4)28)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h4-8,28-29H,1-3H2.
What are the key properties of 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol?
5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 460.23 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 19097006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).