5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

C9H11FO3 — CID 140580496

IUPAC5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC(F)(OC)CC(C=O)=C1
InChIInChI=1S/C9H11FO3/c1-12-8-3-7(6-11)4-9(10,5-8)13-2/h3,5-6H,4H2,1-2H3
InChIKeyNBZHPUVMBQCALZ-UHFFFAOYSA-N
MW186.18 g/mol
LogP1.36
Rot. Bonds3

About 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde

5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 140580496) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID140580496
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1=CC(F)(OC)CC(C=O)=C1
InChIInChI=1S/C9H11FO3/c1-12-8-3-7(6-11)4-9(10,5-8)13-2/h3,5-6H,4H2,1-2H3
InChIKeyNBZHPUVMBQCALZ-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde (CID 140580496) is 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is COC1=CC(F)(OC)CC(C=O)=C1.
What is the InChIKey of 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NBZHPUVMBQCALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3/c1-12-8-3-7(6-11)4-9(10,5-8)13-2/h3,5-6H,4H2,1-2H3.
What are the key properties of 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde?
5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 186.18 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 140580496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).