2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid

C9H5F3O4 — CID 171026124

IUPAC2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
SMILESO=Cc1cc(OC(F)F)c(C(=O)O)cc1F
InChIInChI=1S/C9H5F3O4/c10-6-2-5(8(14)15)7(16-9(11)12)1-4(6)3-13/h1-3,9H,(H,14,15)
InChIKeyIZRCKBKAWWVAGH-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.94
Rot. Bonds4

About 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid

2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid (PubChem CID 171026124) has the molecular formula C9H5F3O4 and a molecular weight of 234.13 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
PubChem CID171026124
Molecular FormulaC9H5F3O4
Molecular Weight234.13 g/mol
Exact Mass234.01
IUPAC Name2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
SMILESO=Cc1cc(OC(F)F)c(C(=O)O)cc1F
InChIInChI=1S/C9H5F3O4/c10-6-2-5(8(14)15)7(16-9(11)12)1-4(6)3-13/h1-3,9H,(H,14,15)
InChIKeyIZRCKBKAWWVAGH-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.94
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

2-(difluoromethoxy)-5-fluoroterephthalaldehyde
CID 171026427
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
5-fluoro-4-formyl-2-hydroxybenzoic acid
CID 170993880
2,4-difluoro-5-formylbenzoic acid
CID 53405251
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
CID 171011223
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
CID 171032111
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
CID 164892479

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid?
The IUPAC name of 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid (CID 171026124) is 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid is O=Cc1cc(OC(F)F)c(C(=O)O)cc1F.
What is the InChIKey of 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid?
The InChIKey is IZRCKBKAWWVAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4/c10-6-2-5(8(14)15)7(16-9(11)12)1-4(6)3-13/h1-3,9H,(H,14,15).
What are the key properties of 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid?
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid has a molecular weight of 234.13 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid is sourced from PubChem (CID 171026124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).