2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane

C13H16F6O2 — CID 90878323

IUPAC2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane
SMILESCC.FC(F)=C(F)OC1C2CCC(C2)C1OC(F)=C(F)F
InChIInChI=1S/C11H10F6O2.C2H6/c12-8(13)10(16)18-6-4-1-2-5(3-4)7(6)19-11(17)9(14)15;1-2/h4-7H,1-3H2;1-2H3
InChIKeyDTBCUBCLHJZABH-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.28
Rot. Bonds4

About 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane

2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane (PubChem CID 90878323) has the molecular formula C13H16F6O2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane.

Molecular Properties

Compound Name2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane
PubChem CID90878323
Molecular FormulaC13H16F6O2
Molecular Weight318.26 g/mol
Exact Mass318.11
IUPAC Name2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane
SMILESCC.FC(F)=C(F)OC1C2CCC(C2)C1OC(F)=C(F)F
InChIInChI=1S/C11H10F6O2.C2H6/c12-8(13)10(16)18-6-4-1-2-5(3-4)7(6)19-11(17)9(14)15;1-2/h4-7H,1-3H2;1-2H3
InChIKeyDTBCUBCLHJZABH-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane?
The IUPAC name of 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane (CID 90878323) is 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane.
What is the SMILES notation for 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane?
The canonical SMILES for 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane is CC.FC(F)=C(F)OC1C2CCC(C2)C1OC(F)=C(F)F.
What is the InChIKey of 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane?
The InChIKey is DTBCUBCLHJZABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O2.C2H6/c12-8(13)10(16)18-6-4-1-2-5(3-4)7(6)19-11(17)9(14)15;1-2/h4-7H,1-3H2;1-2H3.
What are the key properties of 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane?
2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane has a molecular weight of 318.26 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane is sourced from PubChem (CID 90878323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).