5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde

C8H8F2O2 — CID 123770436

IUPAC5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(OC(F)F)C1
InChIInChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-3,5,7-8H,4H2
InChIKeyHPMRKODLFORSDO-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.68
Rot. Bonds3

About 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde

5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123770436) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123770436
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(OC(F)F)C1
InChIInChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-3,5,7-8H,4H2
InChIKeyHPMRKODLFORSDO-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde (CID 123770436) is 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=CC(OC(F)F)C1.
What is the InChIKey of 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is HPMRKODLFORSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-3,5,7-8H,4H2.
What are the key properties of 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123770436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).