5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane

C15H21F7O — CID 89042486

IUPAC5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(OCCC(F)(F)C(F)(F)C(F)(F)CF)C(C2)C1C
InChIInChI=1S/C15H21F7O/c1-8-9(2)11-5-10(8)6-12(11)23-4-3-13(17,18)15(21,22)14(19,20)7-16/h8-12H,3-7H2,1-2H3
InChIKeyKQHHYVUYJONNKB-UHFFFAOYSA-N
MW350.32 g/mol
LogP4.95
Rot. Bonds7

About 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane

5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 89042486) has the molecular formula C15H21F7O and a molecular weight of 350.32 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID89042486
Molecular FormulaC15H21F7O
Molecular Weight350.32 g/mol
Exact Mass350.15
IUPAC Name5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(OCCC(F)(F)C(F)(F)C(F)(F)CF)C(C2)C1C
InChIInChI=1S/C15H21F7O/c1-8-9(2)11-5-10(8)6-12(11)23-4-3-13(17,18)15(21,22)14(19,20)7-16/h8-12H,3-7H2,1-2H3
InChIKeyKQHHYVUYJONNKB-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane 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-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane (CID 89042486) is 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane is CC1C2CC(OCCC(F)(F)C(F)(F)C(F)(F)CF)C(C2)C1C.
What is the InChIKey of 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is KQHHYVUYJONNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O/c1-8-9(2)11-5-10(8)6-12(11)23-4-3-13(17,18)15(21,22)14(19,20)7-16/h8-12H,3-7H2,1-2H3.
What are the key properties of 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane?
5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 350.32 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,6-heptafluorohexoxy)-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 89042486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).