3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

C13H2F18O2 — CID 90909570

IUPAC3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESO=C(O)C(=CF)C1(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/C13H2F18O2/c14-1-2(3(32)33)4(15)5(11(23,24)25)6(12(26,27)28,13(29,30)31)7(16,8(4,17)18)10(21,22)9(5,19)20/h1H,(H,32,33)
InChIKeyPQVFDKNYJAWRPX-UHFFFAOYSA-N
MW532.12 g/mol
LogP5.93
Rot. Bonds2

About 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 90909570) has the molecular formula C13H2F18O2 and a molecular weight of 532.12 g/mol. Its IUPAC name is 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID90909570
Molecular FormulaC13H2F18O2
Molecular Weight532.12 g/mol
Exact Mass531.98
IUPAC Name3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESO=C(O)C(=CF)C1(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/C13H2F18O2/c14-1-2(3(32)33)4(15)5(11(23,24)25)6(12(26,27)28,13(29,30)31)7(16,8(4,17)18)10(21,22)9(5,19)20/h1H,(H,32,33)
InChIKeyPQVFDKNYJAWRPX-UHFFFAOYSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.12
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 90909570) is 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is O=C(O)C(=CF)C1(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 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is PQVFDKNYJAWRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F18O2/c14-1-2(3(32)33)4(15)5(11(23,24)25)6(12(26,27)28,13(29,30)31)7(16,8(4,17)18)10(21,22)9(5,19)20/h1H,(H,32,33).
What are the key properties of 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid has a molecular weight of 532.12 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is sourced from PubChem (CID 90909570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).