3-fluoro-4-methoxy-5-methylbenzaldehyde

C9H9FO2 — CID 83827035

IUPAC3-fluoro-4-methoxy-5-methylbenzaldehyde
SMILESCOc1c(C)cc(C=O)cc1F
InChIInChI=1S/C9H9FO2/c1-6-3-7(5-11)4-8(10)9(6)12-2/h3-5H,1-2H3
InChIKeyJIOQUZMBZZGAIC-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.96
Rot. Bonds2

About 3-fluoro-4-methoxy-5-methylbenzaldehyde

3-fluoro-4-methoxy-5-methylbenzaldehyde (PubChem CID 83827035) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-methoxy-5-methylbenzaldehyde
PubChem CID83827035
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name3-fluoro-4-methoxy-5-methylbenzaldehyde
SMILESCOc1c(C)cc(C=O)cc1F
InChIInChI=1S/C9H9FO2/c1-6-3-7(5-11)4-8(10)9(6)12-2/h3-5H,1-2H3
InChIKeyJIOQUZMBZZGAIC-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-5-methylbenzaldehyde?
The IUPAC name of 3-fluoro-4-methoxy-5-methylbenzaldehyde (CID 83827035) is 3-fluoro-4-methoxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-fluoro-4-methoxy-5-methylbenzaldehyde?
The canonical SMILES for 3-fluoro-4-methoxy-5-methylbenzaldehyde is COc1c(C)cc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-5-methylbenzaldehyde?
The InChIKey is JIOQUZMBZZGAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c1-6-3-7(5-11)4-8(10)9(6)12-2/h3-5H,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-5-methylbenzaldehyde?
3-fluoro-4-methoxy-5-methylbenzaldehyde has a molecular weight of 168.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-5-methylbenzaldehyde is sourced from PubChem (CID 83827035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).