6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H9FO3 — CID 150736632

IUPAC6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)C(O)(F)C=C1
InChIInChI=1S/C8H9FO3/c1-12-7-2-3-8(9,11)6(4-7)5-10/h2-6,11H,1H3
InChIKeyJSYNQPKJPOSFGL-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.56
Rot. Bonds2

About 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde

6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 150736632) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID150736632
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)C(O)(F)C=C1
InChIInChI=1S/C8H9FO3/c1-12-7-2-3-8(9,11)6(4-7)5-10/h2-6,11H,1H3
InChIKeyJSYNQPKJPOSFGL-UHFFFAOYSA-N
XLogP0.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-2-hydroxysalicylaldehyde
CID 129845034
o-Ethoxy salicylaldehyde
CID 152758275
6-Ethoxy-1-fluoro-4-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 22615128
6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87141474
4,6-Difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87216344
3,5-Difluoro-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 89284532
6-Fluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 118142391
6-Fluoro-4-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 153699656
6-Fluoro-6-propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 153911207
5,6-Difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 154439195
6-Butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde
CID 155286489
5-Methoxy-2-hydroxysalicylaldehyde
CID 129845048

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 150736632) is 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(C=O)C(O)(F)C=C1.
What is the InChIKey of 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is JSYNQPKJPOSFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-12-7-2-3-8(9,11)6(4-7)5-10/h2-6,11H,1H3.
What are the key properties of 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 172.15 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 150736632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).