5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene

C11H16F2O2 — CID 69022904

IUPAC5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(F)(F)C1CC2C=CC1O2
InChIInChI=1S/C11H16F2O2/c1-10(2,3)15-11(12,13)8-6-7-4-5-9(8)14-7/h4-5,7-9H,6H2,1-3H3
InChIKeyNCPYHGVTYJZTDY-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.74
Rot. Bonds2

About 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene

5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 69022904) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID69022904
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(F)(F)C1CC2C=CC1O2
InChIInChI=1S/C11H16F2O2/c1-10(2,3)15-11(12,13)8-6-7-4-5-9(8)14-7/h4-5,7-9H,6H2,1-3H3
InChIKeyNCPYHGVTYJZTDY-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rac-[(1R,2R,3S,4S)-3-(difluoromethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanol
CID 131099359
(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11805420
5,6-Dimethoxymethyl-7-oxanorbornene
CID 12161673
5-Methoxymethyl-7-oxa-2-norbornene
CID 22600968
5-(1,1,1,2-Tetrafluoropropan-2-yl)-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59024486
5-(Trifluoromethoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 59046585
7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethyl 2,2,2-trifluoroacetate
CID 60016224
[Difluoro(7-oxabicyclo[2.2.1]hept-5-en-2-yl)methyl] acetate
CID 69021676
5-[(1-Ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022795
1-(Difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
CID 69022903
[1,1,1,3,3,3-Hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] 2,2-dimethylpropanoate
CID 87660344
[1,1,1,3,3,3-Hexafluoro-2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl] propanoate
CID 87661145

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 69022904) is 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(F)(F)C1CC2C=CC1O2.
What is the InChIKey of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is NCPYHGVTYJZTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-10(2,3)15-11(12,13)8-6-7-4-5-9(8)14-7/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 218.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 69022904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).