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

C8H9FO2 — CID 23291758

IUPAC5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(C=O)C=CC=C(F)C1
InChIInChI=1S/C8H9FO2/c1-11-8(6-10)4-2-3-7(9)5-8/h2-4,6H,5H2,1H3
InChIKeyFJXXKCLITZTWNK-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.38
Rot. Bonds2

About 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde

5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 23291758) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID23291758
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(C=O)C=CC=C(F)C1
InChIInChI=1S/C8H9FO2/c1-11-8(6-10)4-2-3-7(9)5-8/h2-4,6H,5H2,1H3
InChIKeyFJXXKCLITZTWNK-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3,6-dihydro-2H-pyran-2-carbaldehyde
CID 155943340
p-Dimethoxybenzaldehyde
CID 20571334
Metadimethoxybenzaldehyd
CID 129721822
6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87141474
4,6-Difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87216344
4-Chloro-1-(difluoromethoxy)cyclohexa-2,4-diene-1-carbaldehyde
CID 134238297
3-Fluoro-1-prop-2-enoxycyclohexa-2,4-diene-1-carbaldehyde
CID 140139038
1-(Methoxymethoxy)-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
CID 141295792
4-Bromo-1-ethoxy-6-fluorocyclohexa-2,4-diene-1-carbaldehyde
CID 149804051
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 23291758) is 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(C=O)C=CC=C(F)C1.
What is the InChIKey of 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is FJXXKCLITZTWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-11-8(6-10)4-2-3-7(9)5-8/h2-4,6H,5H2,1H3.
What are the key properties of 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde?
5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 156.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 23291758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).