4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane

C13H14F6O2 — CID 20789757

IUPAC4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane
SMILESFC(F)(F)C1(C(F)(F)F)CC(OCC2CC3C=CC2C3)O1
InChIInChI=1S/C13H14F6O2/c14-12(15,16)11(13(17,18)19)5-10(21-11)20-6-9-4-7-1-2-8(9)3-7/h1-2,7-10H,3-6H2
InChIKeyZKRMQSXJZYUWFF-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.83
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane

4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane (PubChem CID 20789757) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane
PubChem CID20789757
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane
SMILESFC(F)(F)C1(C(F)(F)F)CC(OCC2CC3C=CC2C3)O1
InChIInChI=1S/C13H14F6O2/c14-12(15,16)11(13(17,18)19)5-10(21-11)20-6-9-4-7-1-2-8(9)3-7/h1-2,7-10H,3-6H2
InChIKeyZKRMQSXJZYUWFF-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane (CID 20789757) is 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane is FC(F)(F)C1(C(F)(F)F)CC(OCC2CC3C=CC2C3)O1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane?
The InChIKey is ZKRMQSXJZYUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c14-12(15,16)11(13(17,18)19)5-10(21-11)20-6-9-4-7-1-2-8(9)3-7/h1-2,7-10H,3-6H2.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane?
4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane has a molecular weight of 316.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)-2,2-bis(trifluoromethyl)oxetane is sourced from PubChem (CID 20789757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).