[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C22H25F11O2 — CID 59658592

IUPAC[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C22H25F11O2/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33/h8-16H,3-7H2,1-2H3
InChIKeyFWJAORLRIGARFC-UHFFFAOYSA-N
MW530.42 g/mol
LogP6.83
Rot. Bonds6

About [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59658592) has the molecular formula C22H25F11O2 and a molecular weight of 530.42 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID59658592
Molecular FormulaC22H25F11O2
Molecular Weight530.42 g/mol
Exact Mass530.17
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C22H25F11O2/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33/h8-16H,3-7H2,1-2H3
InChIKeyFWJAORLRIGARFC-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59658592) is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is FWJAORLRIGARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F11O2/c1-8-9(2)12-7-11(8)15-10-5-13(16(12)15)14(6-10)17(34)35-4-3-18(23,24)20(26,27)19(25,21(28,29)30)22(31,32)33/h8-16H,3-7H2,1-2H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 530.42 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59658592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).