[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H15F5O4 — CID 67374542

IUPAC[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1C(OC(=O)C2CC3C=CC2C3)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C14H15F5O4/c1-6-11(23-13(21,12(6,15)16)14(17,18)19)22-10(20)9-5-7-2-3-8(9)4-7/h2-3,6-9,11,21H,4-5H2,1H3
InChIKeyPGXWYGVFWNEUSZ-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.62
Rot. Bonds2

About [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 67374542) has the molecular formula C14H15F5O4 and a molecular weight of 342.26 g/mol. Its IUPAC name is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID67374542
Molecular FormulaC14H15F5O4
Molecular Weight342.26 g/mol
Exact Mass342.09
IUPAC Name[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1C(OC(=O)C2CC3C=CC2C3)OC(O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C14H15F5O4/c1-6-11(23-13(21,12(6,15)16)14(17,18)19)22-10(20)9-5-7-2-3-8(9)4-7/h2-3,6-9,11,21H,4-5H2,1H3
InChIKeyPGXWYGVFWNEUSZ-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 67374542) is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1C(OC(=O)C2CC3C=CC2C3)OC(O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PGXWYGVFWNEUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5O4/c1-6-11(23-13(21,12(6,15)16)14(17,18)19)22-10(20)9-5-7-2-3-8(9)4-7/h2-3,6-9,11,21H,4-5H2,1H3.
What are the key properties of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 342.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 67374542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).