methyl 2-fluoro-4-formylbenzoate

C9H7FO3 — CID 54758760

IUPACmethyl 2-fluoro-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1F
InChIInChI=1S/C9H7FO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-5H,1H3
InChIKeyCFMGPKZYEUOERS-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.42
Rot. Bonds2

About methyl 2-fluoro-4-formylbenzoate

methyl 2-fluoro-4-formylbenzoate (PubChem CID 54758760) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is methyl 2-fluoro-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-formylbenzoate
PubChem CID54758760
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Namemethyl 2-fluoro-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1F
InChIInChI=1S/C9H7FO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-5H,1H3
InChIKeyCFMGPKZYEUOERS-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 2-fluoro-4-formylbenzoate?
The IUPAC name of methyl 2-fluoro-4-formylbenzoate (CID 54758760) is methyl 2-fluoro-4-formylbenzoate.
What is the SMILES notation for methyl 2-fluoro-4-formylbenzoate?
The canonical SMILES for methyl 2-fluoro-4-formylbenzoate is COC(=O)c1ccc(C=O)cc1F.
What is the InChIKey of methyl 2-fluoro-4-formylbenzoate?
The InChIKey is CFMGPKZYEUOERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-5H,1H3.
What are the key properties of methyl 2-fluoro-4-formylbenzoate?
methyl 2-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 2-fluoro-4-formylbenzoate is sourced from PubChem (CID 54758760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).