[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C14H5F17O2 — CID 22182905

IUPAC[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H5F17O2/c1-3(2)4(32)33-11(22)6(14(29,30)31)5(12(23,24)25,13(26,27)28)7(15,10(11,20)21)9(18,19)8(6,16)17/h1H2,2H3
InChIKeyKVLAENNKBCMMHC-UHFFFAOYSA-N
MW528.16 g/mol
LogP6.07
Rot. Bonds2

About [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 22182905) has the molecular formula C14H5F17O2 and a molecular weight of 528.16 g/mol. Its IUPAC name is [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID22182905
Molecular FormulaC14H5F17O2
Molecular Weight528.16 g/mol
Exact Mass528.00
IUPAC Name[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H5F17O2/c1-3(2)4(32)33-11(22)6(14(29,30)31)5(12(23,24)25,13(26,27)28)7(15,10(11,20)21)9(18,19)8(6,16)17/h1H2,2H3
InChIKeyKVLAENNKBCMMHC-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.16
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 22182905) is [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C1(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is KVLAENNKBCMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F17O2/c1-3(2)4(32)33-11(22)6(14(29,30)31)5(12(23,24)25,13(26,27)28)7(15,10(11,20)21)9(18,19)8(6,16)17/h1H2,2H3.
What are the key properties of [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 528.16 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22182905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).