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

C7H7FO — CID 21082201

IUPAC1-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(F)C=CC=CC1
InChIInChI=1S/C7H7FO/c8-7(6-9)4-2-1-3-5-7/h1-4,6H,5H2
InChIKeyJVCNYPXIJLMPPU-UHFFFAOYSA-N
MW126.13 g/mol
LogP1.41
Rot. Bonds1

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

1-fluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 21082201) has the molecular formula C7H7FO and a molecular weight of 126.13 g/mol. Its IUPAC name is 1-fluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-fluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID21082201
Molecular FormulaC7H7FO
Molecular Weight126.13 g/mol
Exact Mass126.05
IUPAC Name1-fluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(F)C=CC=CC1
InChIInChI=1S/C7H7FO/c8-7(6-9)4-2-1-3-5-7/h1-4,6H,5H2
InChIKeyJVCNYPXIJLMPPU-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-fluorocyclohexa-2,4-diene-1-carbaldehyde (CID 21082201) is 1-fluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-fluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1(F)C=CC=CC1.
What is the InChIKey of 1-fluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JVCNYPXIJLMPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO/c8-7(6-9)4-2-1-3-5-7/h1-4,6H,5H2.
What are the key properties of 1-fluorocyclohexa-2,4-diene-1-carbaldehyde?
1-fluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 126.13 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 21082201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).