2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine

C9H8F4O2 — CID 58978896

IUPAC2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine
SMILESCC1=CC=CC2OC(F)(F)C(F)(F)OC12
InChIInChI=1S/C9H8F4O2/c1-5-3-2-4-6-7(5)15-9(12,13)8(10,11)14-6/h2-4,6-7H,1H3
InChIKeyCFPQPKYATCWJHS-UHFFFAOYSA-N
MW224.15 g/mol
LogP2.47
Rot. Bonds

About 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine

2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine (PubChem CID 58978896) has the molecular formula C9H8F4O2 and a molecular weight of 224.15 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine
PubChem CID58978896
Molecular FormulaC9H8F4O2
Molecular Weight224.15 g/mol
Exact Mass224.05
IUPAC Name2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine
SMILESCC1=CC=CC2OC(F)(F)C(F)(F)OC12
InChIInChI=1S/C9H8F4O2/c1-5-3-2-4-6-7(5)15-9(12,13)8(10,11)14-6/h2-4,6-7H,1H3
InChIKeyCFPQPKYATCWJHS-UHFFFAOYSA-N
XLogP2.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 134888606
(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 134889152
carbon monoxide;(5R,6S)-5,6-dimethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
CID 134899788
carbon monoxide;(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene;iron
CID 134899789
4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 89259538
5-(Difluoromethoxy)-1-methylcyclohexa-1,3-diene
CID 89337031
1-Methyl-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123682570
(5R)-5-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 131977860
2,2,3,3-Tetrafluoro-4a,5-dihydro-1,4-benzodioxine
CID 21616373
1-(2,2,3,3-Tetrafluoro-4a,8a-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 53421351
5-[(E)-pent-3-enoxy]-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 162558445
[6-Ethoxy-2-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]methanone
CID 174378943

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine?
The IUPAC name of 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine (CID 58978896) is 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine?
The canonical SMILES for 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine is CC1=CC=CC2OC(F)(F)C(F)(F)OC12.
What is the InChIKey of 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine?
The InChIKey is CFPQPKYATCWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O2/c1-5-3-2-4-6-7(5)15-9(12,13)8(10,11)14-6/h2-4,6-7H,1H3.
What are the key properties of 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine?
2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine has a molecular weight of 224.15 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-5-methyl-4a,8a-dihydro-1,4-benzodioxine is sourced from PubChem (CID 58978896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).