methyl 3-fluoro-4-formylbenzoate

C9H7FO3 — CID 18766342

IUPACmethyl 3-fluoro-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C9H7FO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
InChIKeyGJYBURAJRAHKAW-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.42
Rot. Bonds2

About methyl 3-fluoro-4-formylbenzoate

methyl 3-fluoro-4-formylbenzoate (PubChem CID 18766342) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is methyl 3-fluoro-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-formylbenzoate
PubChem CID18766342
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Namemethyl 3-fluoro-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C9H7FO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3
InChIKeyGJYBURAJRAHKAW-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-formylbenzoate?
The IUPAC name of methyl 3-fluoro-4-formylbenzoate (CID 18766342) is methyl 3-fluoro-4-formylbenzoate.
What is the SMILES notation for methyl 3-fluoro-4-formylbenzoate?
The canonical SMILES for methyl 3-fluoro-4-formylbenzoate is COC(=O)c1ccc(C=O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-formylbenzoate?
The InChIKey is GJYBURAJRAHKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-5H,1H3.
What are the key properties of methyl 3-fluoro-4-formylbenzoate?
methyl 3-fluoro-4-formylbenzoate has a molecular weight of 182.15 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-formylbenzoate is sourced from PubChem (CID 18766342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).