4-(difluoromethoxy)-3-formylbenzoic acid

C9H6F2O4 — CID 126827729

IUPAC4-(difluoromethoxy)-3-formylbenzoic acid
SMILESO=Cc1cc(C(=O)O)ccc1OC(F)F
InChIInChI=1S/C9H6F2O4/c10-9(11)15-7-2-1-5(8(13)14)3-6(7)4-12/h1-4,9H,(H,13,14)
InChIKeyLVYHMYHVBALDPY-UHFFFAOYSA-N
MW216.14 g/mol
LogP1.80
Rot. Bonds4

About 4-(difluoromethoxy)-3-formylbenzoic acid

4-(difluoromethoxy)-3-formylbenzoic acid (PubChem CID 126827729) has the molecular formula C9H6F2O4 and a molecular weight of 216.14 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-formylbenzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-formylbenzoic acid
PubChem CID126827729
Molecular FormulaC9H6F2O4
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Name4-(difluoromethoxy)-3-formylbenzoic acid
SMILESO=Cc1cc(C(=O)O)ccc1OC(F)F
InChIInChI=1S/C9H6F2O4/c10-9(11)15-7-2-1-5(8(13)14)3-6(7)4-12/h1-4,9H,(H,13,14)
InChIKeyLVYHMYHVBALDPY-UHFFFAOYSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopentylidenemethyl)-4-(difluoromethoxy)benzoic acid
CID 54209824
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
sodium;3-formyl-4-propan-2-yloxybenzoic acid;methyl 3-formyl-4-propan-2-yloxybenzoate;hydroxide
CID 159706911
3-(2,2-difluoroethenyl)-4-(difluoromethoxy)benzoic acid;methyl benzoate
CID 170319050
5-amino-2-(difluoromethoxy)benzaldehyde
CID 143711565
4-ethoxy-3-formylbenzoic acid
CID 40655849
4-carboxy-2-formylphenolate
CID 54710110
3-[(Z)-2-(5-aminopyrazin-2-yl)-2-fluoroethenyl]-4-(difluoromethoxy)benzoic acid
CID 169260952
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-formylbenzoic acid?
The IUPAC name of 4-(difluoromethoxy)-3-formylbenzoic acid (CID 126827729) is 4-(difluoromethoxy)-3-formylbenzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-3-formylbenzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-3-formylbenzoic acid is O=Cc1cc(C(=O)O)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-formylbenzoic acid?
The InChIKey is LVYHMYHVBALDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O4/c10-9(11)15-7-2-1-5(8(13)14)3-6(7)4-12/h1-4,9H,(H,13,14).
What are the key properties of 4-(difluoromethoxy)-3-formylbenzoic acid?
4-(difluoromethoxy)-3-formylbenzoic acid has a molecular weight of 216.14 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-formylbenzoic acid is sourced from PubChem (CID 126827729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).