2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane

C12H14F4O — CID 144809522

IUPAC2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane
SMILESCC1=CC=C(C2CCCCO2)C(F)(F)C1(F)F
InChIInChI=1S/C12H14F4O/c1-8-5-6-9(10-4-2-3-7-17-10)12(15,16)11(8,13)14/h5-6,10H,2-4,7H2,1H3
InChIKeyJZOKJZPDXAEJDY-UHFFFAOYSA-N
MW250.23 g/mol
LogP3.71
Rot. Bonds1

About 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane

2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane (PubChem CID 144809522) has the molecular formula C12H14F4O and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane.

Molecular Properties

Compound Name2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane
PubChem CID144809522
Molecular FormulaC12H14F4O
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Name2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane
SMILESCC1=CC=C(C2CCCCO2)C(F)(F)C1(F)F
InChIInChI=1S/C12H14F4O/c1-8-5-6-9(10-4-2-3-7-17-10)12(15,16)11(8,13)14/h5-6,10H,2-4,7H2,1H3
InChIKeyJZOKJZPDXAEJDY-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane?
The IUPAC name of 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane (CID 144809522) is 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane.
What is the SMILES notation for 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane?
The canonical SMILES for 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane is CC1=CC=C(C2CCCCO2)C(F)(F)C1(F)F.
What is the InChIKey of 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane?
The InChIKey is JZOKJZPDXAEJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4O/c1-8-5-6-9(10-4-2-3-7-17-10)12(15,16)11(8,13)14/h5-6,10H,2-4,7H2,1H3.
What are the key properties of 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane?
2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane has a molecular weight of 250.23 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxane is sourced from PubChem (CID 144809522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).