5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde

C8H8F2O2 — CID 87283530

IUPAC5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(F)C=CC=C(C=O)C1F
InChIInChI=1S/C8H8F2O2/c1-12-8(10)4-2-3-6(5-11)7(8)9/h2-5,7H,1H3
InChIKeyIFDSTBMSKDUIKV-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.33
Rot. Bonds2

About 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde

5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 87283530) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID87283530
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(F)C=CC=C(C=O)C1F
InChIInChI=1S/C8H8F2O2/c1-12-8(10)4-2-3-6(5-11)7(8)9/h2-5,7H,1H3
InChIKeyIFDSTBMSKDUIKV-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.33
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 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde (CID 87283530) is 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde is COC1(F)C=CC=C(C=O)C1F.
What is the InChIKey of 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is IFDSTBMSKDUIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-12-8(10)4-2-3-6(5-11)7(8)9/h2-5,7H,1H3.
What are the key properties of 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 87283530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).