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

C9H5F3O4 — CID 171025953

IUPAC3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
SMILESO=Cc1c(C(=O)O)ccc(F)c1OC(F)F
InChIInChI=1S/C9H5F3O4/c10-6-2-1-4(8(14)15)5(3-13)7(6)16-9(11)12/h1-3,9H,(H,14,15)
InChIKeyMYNARNMOHPTQCM-UHFFFAOYSA-N
MW234.13 g/mol
LogP1.94
Rot. Bonds4

About 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid

3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid (PubChem CID 171025953) has the molecular formula C9H5F3O4 and a molecular weight of 234.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
PubChem CID171025953
Molecular FormulaC9H5F3O4
Molecular Weight234.13 g/mol
Exact Mass234.01
IUPAC Name3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
SMILESO=Cc1c(C(=O)O)ccc(F)c1OC(F)F
InChIInChI=1S/C9H5F3O4/c10-6-2-1-4(8(14)15)5(3-13)7(6)16-9(11)12/h1-3,9H,(H,14,15)
InChIKeyMYNARNMOHPTQCM-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

3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
CID 171006600
2-(difluoromethoxy)-3,6-dimethylbenzaldehyde
CID 131525568
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
5-(difluoromethoxy)-2-formyl-3-methylbenzoic acid
CID 171032097
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid?
The IUPAC name of 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid (CID 171025953) is 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid is O=Cc1c(C(=O)O)ccc(F)c1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid?
The InChIKey is MYNARNMOHPTQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O4/c10-6-2-1-4(8(14)15)5(3-13)7(6)16-9(11)12/h1-3,9H,(H,14,15).
What are the key properties of 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid?
3-(difluoromethoxy)-4-fluoro-2-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 3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid is sourced from PubChem (CID 171025953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).