(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C17H24F6O2 — CID 58881392

IUPAC(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C(F)(F)C(F)(F)CC(F)F)C(C2)C1C
InChIInChI=1S/C17H24F6O2/c1-8-9(2)11-5-10(8)6-12(11)14(24)25-15(3,4)17(22,23)16(20,21)7-13(18)19/h8-13H,5-7H2,1-4H3
InChIKeySKCSHMYOPAVZOP-UHFFFAOYSA-N
MW374.37 g/mol
LogP5.16
Rot. Bonds6

About (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58881392) has the molecular formula C17H24F6O2 and a molecular weight of 374.37 g/mol. Its IUPAC name is (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58881392
Molecular FormulaC17H24F6O2
Molecular Weight374.37 g/mol
Exact Mass374.17
IUPAC Name(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C(F)(F)C(F)(F)CC(F)F)C(C2)C1C
InChIInChI=1S/C17H24F6O2/c1-8-9(2)11-5-10(8)6-12(11)14(24)25-15(3,4)17(22,23)16(20,21)7-13(18)19/h8-13H,5-7H2,1-4H3
InChIKeySKCSHMYOPAVZOP-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 55.16
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 (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 58881392) is (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C(F)(F)C(F)(F)CC(F)F)C(C2)C1C.
What is the InChIKey of (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SKCSHMYOPAVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O2/c1-8-9(2)11-5-10(8)6-12(11)14(24)25-15(3,4)17(22,23)16(20,21)7-13(18)19/h8-13H,5-7H2,1-4H3.
What are the key properties of (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58881392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).