[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H22F6O3 — CID 89031150

IUPAC[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1C2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2)C1CC2C=CC1C2
InChIInChI=1S/C19H22F6O3/c20-18(21,22)17(27,19(23,24)25)8-12-7-11-3-4-13(12)15(11)28-16(26)14-6-9-1-2-10(14)5-9/h1-2,9-15,27H,3-8H2
InChIKeyKWKWQLYSFXSARO-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.40
Rot. Bonds4

About [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89031150) has the molecular formula C19H22F6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89031150
Molecular FormulaC19H22F6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1C2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2)C1CC2C=CC1C2
InChIInChI=1S/C19H22F6O3/c20-18(21,22)17(27,19(23,24)25)8-12-7-11-3-4-13(12)15(11)28-16(26)14-6-9-1-2-10(14)5-9/h1-2,9-15,27H,3-8H2
InChIKeyKWKWQLYSFXSARO-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89031150) is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1C2CCC1C(CC(O)(C(F)(F)F)C(F)(F)F)C2)C1CC2C=CC1C2.
What is the InChIKey of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KWKWQLYSFXSARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O3/c20-18(21,22)17(27,19(23,24)25)8-12-7-11-3-4-13(12)15(11)28-16(26)14-6-9-1-2-10(14)5-9/h1-2,9-15,27H,3-8H2.
What are the key properties of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-7-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89031150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).