2,4-difluoro-5-formylbenzoic acid

C8H4F2O3 — CID 53405251

IUPAC2,4-difluoro-5-formylbenzoic acid
SMILESO=Cc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C8H4F2O3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-3H,(H,12,13)
InChIKeyYHYYHMVYTOLOLJ-UHFFFAOYSA-N
MW186.11 g/mol
LogP1.48
Rot. Bonds2

About 2,4-difluoro-5-formylbenzoic acid

2,4-difluoro-5-formylbenzoic acid (PubChem CID 53405251) has the molecular formula C8H4F2O3 and a molecular weight of 186.11 g/mol. Its IUPAC name is 2,4-difluoro-5-formylbenzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-formylbenzoic acid
PubChem CID53405251
Molecular FormulaC8H4F2O3
Molecular Weight186.11 g/mol
Exact Mass186.01
IUPAC Name2,4-difluoro-5-formylbenzoic acid
SMILESO=Cc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C8H4F2O3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-3H,(H,12,13)
InChIKeyYHYYHMVYTOLOLJ-UHFFFAOYSA-N
XLogP1.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.11
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
5-fluoro-4-formyl-2-hydroxybenzoic acid
CID 170993880
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
CID 164892479
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
N,N-dimethylmethanamine;2,4,5-trifluorobenzaldehyde
CID 143152028
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
5-chloro-2,4-difluorobenzaldehyde
CID 34174561
2,4-difluoro-5-phosphanylbenzaldehyde
CID 169189321
2,4-difluoro-5-pyrrol-1-ylbenzoic acid
CID 60828835
5-acetyl-4-fluoro-2-methylbenzaldehyde
CID 171010251

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-formylbenzoic acid?
The IUPAC name of 2,4-difluoro-5-formylbenzoic acid (CID 53405251) is 2,4-difluoro-5-formylbenzoic acid.
What is the SMILES notation for 2,4-difluoro-5-formylbenzoic acid?
The canonical SMILES for 2,4-difluoro-5-formylbenzoic acid is O=Cc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-formylbenzoic acid?
The InChIKey is YHYYHMVYTOLOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2O3/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-3H,(H,12,13).
What are the key properties of 2,4-difluoro-5-formylbenzoic acid?
2,4-difluoro-5-formylbenzoic acid has a molecular weight of 186.11 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-formylbenzoic acid is sourced from PubChem (CID 53405251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).