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

C8H9FO2 — CID 123937767

IUPAC4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)CC=C1F
InChIInChI=1S/C8H9FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h3-6H,2H2,1H3
InChIKeyFHEWUALKWMLFEH-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.59
Rot. Bonds2

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

4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 123937767) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID123937767
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC(C=O)CC=C1F
InChIInChI=1S/C8H9FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h3-6H,2H2,1H3
InChIKeyFHEWUALKWMLFEH-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

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-Chloro-4-ethoxy-5-fluorocyclohexa-2,4-diene-1-carbaldehyde
CID 88906292
8-Fluoro-5-methoxy-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 89058206
5-Fluoro-4-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
CID 142220231
2,6-difluoro-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]cyclohexa-2,4-diene-1-carbaldehyde
CID 143713239
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
4-(Trifluoromethoxy)cyclohexa-2,4-diene-1-carbaldehyde
CID 156030802
(4Z)-4-fluoro-5-methoxyhepta-4,6-dienal
CID 156173671

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 123937767) is 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1=CC(C=O)CC=C1F.
What is the InChIKey of 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is FHEWUALKWMLFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h3-6H,2H2,1H3.
What are the key properties of 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde?
4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 156.16 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 123937767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).