[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate

C11H14F4O2 — CID 58436087

IUPAC[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C11H14F4O2/c1-5(16)17-9-4-6-2-7(9)3-8(6)11(14,15)10(12)13/h6-10H,2-4H2,1H3
InChIKeyVJADEROZQFLSCA-UHFFFAOYSA-N
MW254.22 g/mol
LogP2.86
Rot. Bonds3

About [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate

[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 58436087) has the molecular formula C11H14F4O2 and a molecular weight of 254.22 g/mol. Its IUPAC name is [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID58436087
Molecular FormulaC11H14F4O2
Molecular Weight254.22 g/mol
Exact Mass254.09
IUPAC Name[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C11H14F4O2/c1-5(16)17-9-4-6-2-7(9)3-8(6)11(14,15)10(12)13/h6-10H,2-4H2,1H3
InChIKeyVJADEROZQFLSCA-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate (CID 58436087) is [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)OC1CC2CC1CC2C(F)(F)C(F)F.
What is the InChIKey of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is VJADEROZQFLSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4O2/c1-5(16)17-9-4-6-2-7(9)3-8(6)11(14,15)10(12)13/h6-10H,2-4H2,1H3.
What are the key properties of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate?
[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 254.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 58436087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).