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

C14H20F4O2 — CID 122680780

IUPAC[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C14H20F4O2/c1-3-7(2)12(19)20-11-6-8-4-9(11)5-10(8)14(17,18)13(15)16/h7-11,13H,3-6H2,1-2H3
InChIKeyGEBXVUUISWMWML-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.89
Rot. Bonds5

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

[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (PubChem CID 122680780) has the molecular formula C14H20F4O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
PubChem CID122680780
Molecular FormulaC14H20F4O2
Molecular Weight296.30 g/mol
Exact Mass296.14
IUPAC Name[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C14H20F4O2/c1-3-7(2)12(19)20-11-6-8-4-9(11)5-10(8)14(17,18)13(15)16/h7-11,13H,3-6H2,1-2H3
InChIKeyGEBXVUUISWMWML-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.89
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] 2-methylbutanoate?
The IUPAC name of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (CID 122680780) is [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.
What is the SMILES notation for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The canonical SMILES for [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is CCC(C)C(=O)OC1CC2CC1CC2C(F)(F)C(F)F.
What is the InChIKey of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The InChIKey is GEBXVUUISWMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O2/c1-3-7(2)12(19)20-11-6-8-4-9(11)5-10(8)14(17,18)13(15)16/h7-11,13H,3-6H2,1-2H3.
What are the key properties of [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
[5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate has a molecular weight of 296.30 g/mol, XLogP of 3.89, 5 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] 2-methylbutanoate is sourced from PubChem (CID 122680780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).