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

C8H9FO2 — CID 163512028

IUPAC3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1C=CC(C=O)=CC1F
InChIInChI=1S/C8H9FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5,7-8H,1H3
InChIKeyDDMIVRIKGWDSRF-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.03
Rot. Bonds2

About 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde

3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 163512028) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID163512028
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1C=CC(C=O)=CC1F
InChIInChI=1S/C8H9FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5,7-8H,1H3
InChIKeyDDMIVRIKGWDSRF-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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

3h-Vanilline
CID 57518762
p-Methoxy anis-aldehyde
CID 88258911
5-Fluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 22037427
5,6-Difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 87283530
5-(Difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 123770436
4-(Difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 123821868
(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
CID 123979399
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(4-Fluorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-diene-1-carbaldehyde
CID 132125681
4-Methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 138734373
4-Fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 140580482
4-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 142735910

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde (CID 163512028) is 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde is COC1C=CC(C=O)=CC1F.
What is the InChIKey of 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is DDMIVRIKGWDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5,7-8H,1H3.
What are the key properties of 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 156.16 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 163512028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).