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

C12H18F2O — CID 69024966

IUPAC5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C12H18F2O/c1-11(2,3)15-12(13,14)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKeyKYQPHPRCZHAHFY-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.61
Rot. Bonds2

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

5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 69024966) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID69024966
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(F)(F)C1CC2C=CC1C2
InChIInChI=1S/C12H18F2O/c1-11(2,3)15-12(13,14)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3
InChIKeyKYQPHPRCZHAHFY-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene (CID 69024966) is 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(F)(F)C1CC2C=CC1C2.
What is the InChIKey of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is KYQPHPRCZHAHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O/c1-11(2,3)15-12(13,14)10-7-8-4-5-9(10)6-8/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene?
5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 216.27 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[(2-methylpropan-2-yl)oxy]methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 69024966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).