1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde

C7H6F2O — CID 23028752

IUPAC1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(F)C=CC(F)=CC1
InChIInChI=1S/C7H6F2O/c8-6-1-3-7(9,5-10)4-2-6/h1-3,5H,4H2
InChIKeyMLXXJSOYJMXUPI-UHFFFAOYSA-N
MW144.12 g/mol
LogP1.71
Rot. Bonds1

About 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde

1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 23028752) has the molecular formula C7H6F2O and a molecular weight of 144.12 g/mol. Its IUPAC name is 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID23028752
Molecular FormulaC7H6F2O
Molecular Weight144.12 g/mol
Exact Mass144.04
IUPAC Name1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(F)C=CC(F)=CC1
InChIInChI=1S/C7H6F2O/c8-6-1-3-7(9,5-10)4-2-6/h1-3,5H,4H2
InChIKeyMLXXJSOYJMXUPI-UHFFFAOYSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.12
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde (CID 23028752) is 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1(F)C=CC(F)=CC1.
What is the InChIKey of 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is MLXXJSOYJMXUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O/c8-6-1-3-7(9,5-10)4-2-6/h1-3,5H,4H2.
What are the key properties of 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 144.12 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 23028752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).