7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde

C9H9FO2 — CID 143425312

IUPAC7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCOC1=C(C=O)C(F)=CC=CC1
InChIInChI=1S/C9H9FO2/c1-12-9-5-3-2-4-8(10)7(9)6-11/h2-4,6H,5H2,1H3
InChIKeyKCSWRDUCLFLVGP-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.90
Rot. Bonds2

About 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde

7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 143425312) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID143425312
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCOC1=C(C=O)C(F)=CC=CC1
InChIInChI=1S/C9H9FO2/c1-12-9-5-3-2-4-8(10)7(9)6-11/h2-4,6H,5H2,1H3
InChIKeyKCSWRDUCLFLVGP-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-fluoro-2-methoxycyclohepta-1,4,6-triene-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 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde (CID 143425312) is 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde is COC1=C(C=O)C(F)=CC=CC1.
What is the InChIKey of 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is KCSWRDUCLFLVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c1-12-9-5-3-2-4-8(10)7(9)6-11/h2-4,6H,5H2,1H3.
What are the key properties of 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde?
7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 168.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143425312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).