1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene

C12H18F2O — CID 69024964

IUPAC1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC1CC2(C(F)F)C=CC1C2
InChIInChI=1S/C12H18F2O/c1-11(2,3)15-9-7-12(10(13)14)5-4-8(9)6-12/h4-5,8-10H,6-7H2,1-3H3
InChIKeyTWUYLOXUINZGJH-UHFFFAOYSA-N
MW216.27 g/mol
LogP3.40
Rot. Bonds2

About 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene

1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 69024964) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
PubChem CID69024964
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC1CC2(C(F)F)C=CC1C2
InChIInChI=1S/C12H18F2O/c1-11(2,3)15-9-7-12(10(13)14)5-4-8(9)6-12/h4-5,8-10H,6-7H2,1-3H3
InChIKeyTWUYLOXUINZGJH-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene (CID 69024964) is 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene is CC(C)(C)OC1CC2(C(F)F)C=CC1C2.
What is the InChIKey of 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is TWUYLOXUINZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O/c1-11(2,3)15-9-7-12(10(13)14)5-4-8(9)6-12/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene?
1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 216.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 69024964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).