3-fluorocyclohexa-2,4-diene-1-carbaldehyde

C7H7FO — CID 89298535

IUPAC3-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=C(F)C=CC1
InChIInChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1,3-6H,2H2
InChIKeyBTKLMRWXJZMTAT-UHFFFAOYSA-N
MW126.13 g/mol
LogP1.61
Rot. Bonds1

About 3-fluorocyclohexa-2,4-diene-1-carbaldehyde

3-fluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 89298535) has the molecular formula C7H7FO and a molecular weight of 126.13 g/mol. Its IUPAC name is 3-fluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-fluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID89298535
Molecular FormulaC7H7FO
Molecular Weight126.13 g/mol
Exact Mass126.05
IUPAC Name3-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=C(F)C=CC1
InChIInChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1,3-6H,2H2
InChIKeyBTKLMRWXJZMTAT-UHFFFAOYSA-N
XLogP1.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 51.61
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 3-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3-fluorocyclohexa-2,4-diene-1-carbaldehyde (CID 89298535) is 3-fluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3-fluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=C(F)C=CC1.
What is the InChIKey of 3-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is BTKLMRWXJZMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1,3-6H,2H2.
What are the key properties of 3-fluorocyclohexa-2,4-diene-1-carbaldehyde?
3-fluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 126.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 89298535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).