6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H9FO2 — CID 87141474

IUPAC6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C=CC=CC1C=O
InChIInChI=1S/C8H9FO2/c1-11-8(9)5-3-2-4-7(8)6-10/h2-7H,1H3
InChIKeyJXSYTKKRYLTWRJ-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.24
Rot. Bonds2

About 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87141474) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87141474
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C=CC=CC1C=O
InChIInChI=1S/C8H9FO2/c1-11-8(9)5-3-2-4-7(8)6-10/h2-7H,1H3
InChIKeyJXSYTKKRYLTWRJ-UHFFFAOYSA-N
XLogP1.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.24
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 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 87141474) is 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(F)C=CC=CC1C=O.
What is the InChIKey of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JXSYTKKRYLTWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-11-8(9)5-3-2-4-7(8)6-10/h2-7H,1H3.
What are the key properties of 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 156.16 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87141474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).