[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C17H19F11O2 — CID 20771656

IUPAC[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H19F11O2/c1-7-8(2)10-5-9(7)6-11(10)12(29)30-4-3-13(18,19)15(21,22)14(20,16(23,24)25)17(26,27)28/h7-11H,3-6H2,1-2H3
InChIKeyRYEGKWOMWXZNDU-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.95
Rot. Bonds6

About [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20771656) has the molecular formula C17H19F11O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20771656
Molecular FormulaC17H19F11O2
Molecular Weight464.32 g/mol
Exact Mass464.12
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H19F11O2/c1-7-8(2)10-5-9(7)6-11(10)12(29)30-4-3-13(18,19)15(21,22)14(20,16(23,24)25)17(26,27)28/h7-11H,3-6H2,1-2H3
InChIKeyRYEGKWOMWXZNDU-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
2-Norbornanemethanol, heptafluorobutyrate
CID 91694396
2-Norbornanemethanol, pentafluoropropionate
CID 91694397
(-)-Isolongifolol, heptafluorobutyrate
CID 91704353
Methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 72819476
ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Methyl 2-(2-bicyclo[2.2.1]heptanyl)-2-fluoroacetate
CID 12060823
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl 4-ethylcyclohexane-1-carboxylate
CID 18649910
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl 4-propylcyclohexane-1-carboxylate
CID 18649911

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20771656) is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RYEGKWOMWXZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F11O2/c1-7-8(2)10-5-9(7)6-11(10)12(29)30-4-3-13(18,19)15(21,22)14(20,16(23,24)25)17(26,27)28/h7-11H,3-6H2,1-2H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 464.32 g/mol, XLogP of 5.95, 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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20771656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).