3-(difluoromethoxy)cyclohexa-1,4-diene

C7H7F2O+ — CID 155788501

IUPAC3-(difluoromethoxy)cyclohexa-1,4-diene
SMILESFC(F)OC1C=C[CH+]C=C1
InChIInChI=1S/C7H7F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-7H/q+1
InChIKeyVFQQOCXCBTYJAJ-UHFFFAOYSA-N
MW145.13 g/mol
LogP1.92
Rot. Bonds2

About 3-(difluoromethoxy)cyclohexa-1,4-diene

3-(difluoromethoxy)cyclohexa-1,4-diene (PubChem CID 155788501) has the molecular formula C7H7F2O+ and a molecular weight of 145.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-(difluoromethoxy)cyclohexa-1,4-diene
PubChem CID155788501
Molecular FormulaC7H7F2O+
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name3-(difluoromethoxy)cyclohexa-1,4-diene
SMILESFC(F)OC1C=C[CH+]C=C1
InChIInChI=1S/C7H7F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-7H/q+1
InChIKeyVFQQOCXCBTYJAJ-UHFFFAOYSA-N
XLogP1.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)cyclohexa-1,4-diene?
The IUPAC name of 3-(difluoromethoxy)cyclohexa-1,4-diene (CID 155788501) is 3-(difluoromethoxy)cyclohexa-1,4-diene.
What is the SMILES notation for 3-(difluoromethoxy)cyclohexa-1,4-diene?
The canonical SMILES for 3-(difluoromethoxy)cyclohexa-1,4-diene is FC(F)OC1C=C[CH+]C=C1.
What is the InChIKey of 3-(difluoromethoxy)cyclohexa-1,4-diene?
The InChIKey is VFQQOCXCBTYJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-7H/q+1.
What are the key properties of 3-(difluoromethoxy)cyclohexa-1,4-diene?
3-(difluoromethoxy)cyclohexa-1,4-diene has a molecular weight of 145.13 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)cyclohexa-1,4-diene is sourced from PubChem (CID 155788501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).