(2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate

C13H12F8O2 — CID 22088760

IUPAC(2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate
SMILESCC(=O)OC1(C)CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C13H12F8O2/c1-5(22)23-8(2)4-6-3-7(8)10(15)9(6,14)11(16,17)13(20,21)12(10,18)19/h6-7H,3-4H2,1-2H3
InChIKeyVCBIURQLXDWNAP-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.68
Rot. Bonds1

About (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate

(2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate (PubChem CID 22088760) has the molecular formula C13H12F8O2 and a molecular weight of 352.22 g/mol. Its IUPAC name is (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate.

Molecular Properties

Compound Name(2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate
PubChem CID22088760
Molecular FormulaC13H12F8O2
Molecular Weight352.22 g/mol
Exact Mass352.07
IUPAC Name(2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate
SMILESCC(=O)OC1(C)CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F
InChIInChI=1S/C13H12F8O2/c1-5(22)23-8(2)4-6-3-7(8)10(15)9(6,14)11(16,17)13(20,21)12(10,18)19/h6-7H,3-4H2,1-2H3
InChIKeyVCBIURQLXDWNAP-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate with MolForge

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Related Compounds

Exo-methyl-bicyclo[2.2.1]heptyl trifluoroacetate
CID 129809139
8-Tricyclo[5.2.1.02,6]decanyl 2,2,2-trifluoroacetate
CID 85907620
(8-Ethyl-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) acetate
CID 20761249
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) acetate
CID 20761256
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate
CID 21053474
[3,3-Difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] acetate
CID 21053476
2,3,3,4,4,5,5,6-Octafluoro-8-methoxy-8-methyltricyclo[5.2.1.02,6]decane
CID 22088758
[1,1,1,3,3,3-Hexafluoro-2-[(3-methyl-5-propyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]propan-2-yl] acetate
CID 23520702
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57793471
(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58003165
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58003167
8-Tricyclo[5.2.1.02,6]decanyl 2,2-difluoroacetate
CID 58225878

Frequently Asked Questions

What is the IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate?
The IUPAC name of (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate (CID 22088760) is (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate.
What is the SMILES notation for (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate?
The canonical SMILES for (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate is CC(=O)OC1(C)CC2CC1C1(F)C(F)(F)C(F)(F)C(F)(F)C21F.
What is the InChIKey of (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate?
The InChIKey is VCBIURQLXDWNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F8O2/c1-5(22)23-8(2)4-6-3-7(8)10(15)9(6,14)11(16,17)13(20,21)12(10,18)19/h6-7H,3-4H2,1-2H3.
What are the key properties of (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate?
(2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate has a molecular weight of 352.22 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3,4,4,5,5,6-octafluoro-8-methyl-8-tricyclo[5.2.1.02,6]decanyl) acetate is sourced from PubChem (CID 22088760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).