2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate

C17H19F9O2 — CID 88981354

IUPAC2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
SMILESCC1C2CC3C1C3(C(=O)OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F)C2C
InChIInChI=1S/C17H19F9O2/c1-7-9-5-10-11(7)16(10,8(9)2)12(27)28-6-15(22,23)13(18,19)3-4-14(20,21)17(24,25)26/h7-11H,3-6H2,1-2H3
InChIKeyWXJYQTOMUJHZLS-UHFFFAOYSA-N
MW426.32 g/mol
LogP5.32
Rot. Bonds7

About 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate

2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate (PubChem CID 88981354) has the molecular formula C17H19F9O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
PubChem CID88981354
Molecular FormulaC17H19F9O2
Molecular Weight426.32 g/mol
Exact Mass426.12
IUPAC Name2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
SMILESCC1C2CC3C1C3(C(=O)OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F)C2C
InChIInChI=1S/C17H19F9O2/c1-7-9-5-10-11(7)16(10,8(9)2)12(27)28-6-15(22,23)13(18,19)3-4-14(20,21)17(24,25)26/h7-11H,3-6H2,1-2H3
InChIKeyWXJYQTOMUJHZLS-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
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 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The IUPAC name of 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate (CID 88981354) is 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate.
What is the SMILES notation for 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The canonical SMILES for 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate is CC1C2CC3C1C3(C(=O)OCC(F)(F)C(F)(F)CCC(F)(F)C(F)(F)F)C2C.
What is the InChIKey of 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The InChIKey is WXJYQTOMUJHZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9O2/c1-7-9-5-10-11(7)16(10,8(9)2)12(27)28-6-15(22,23)13(18,19)3-4-14(20,21)17(24,25)26/h7-11H,3-6H2,1-2H3.
What are the key properties of 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate has a molecular weight of 426.32 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,6,6,7,7,7-nonafluoroheptyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate is sourced from PubChem (CID 88981354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).