3,5-difluoro-4-formylbenzoic acid

C8H4F2O3 — CID 45073629

IUPAC3,5-difluoro-4-formylbenzoic acid
SMILESO=Cc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C8H4F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3H,(H,12,13)
InChIKeyFRAXEZGWRAVEIK-UHFFFAOYSA-N
MW186.11 g/mol
LogP1.48
Rot. Bonds2

About 3,5-difluoro-4-formylbenzoic acid

3,5-difluoro-4-formylbenzoic acid (PubChem CID 45073629) has the molecular formula C8H4F2O3 and a molecular weight of 186.11 g/mol. Its IUPAC name is 3,5-difluoro-4-formylbenzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-formylbenzoic acid
PubChem CID45073629
Molecular FormulaC8H4F2O3
Molecular Weight186.11 g/mol
Exact Mass186.01
IUPAC Name3,5-difluoro-4-formylbenzoic acid
SMILESO=Cc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C8H4F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3H,(H,12,13)
InChIKeyFRAXEZGWRAVEIK-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

3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
CID 122583120
4-acetyl-2-fluoro-6-(trifluoromethyl)benzaldehyde
CID 171008432
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
4-(dimethylamino)-3,5-difluorobenzoic acid
CID 63078254
3,4-difluoro-5-iodobenzoic acid
CID 130053511
3-fluoro-4,5-diiodobenzoic acid
CID 130839523
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
methyl 3-chloro-5-fluoro-4-formylbenzoate
CID 170315279

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-formylbenzoic acid?
The IUPAC name of 3,5-difluoro-4-formylbenzoic acid (CID 45073629) is 3,5-difluoro-4-formylbenzoic acid.
What is the SMILES notation for 3,5-difluoro-4-formylbenzoic acid?
The canonical SMILES for 3,5-difluoro-4-formylbenzoic acid is O=Cc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-formylbenzoic acid?
The InChIKey is FRAXEZGWRAVEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-3H,(H,12,13).
What are the key properties of 3,5-difluoro-4-formylbenzoic acid?
3,5-difluoro-4-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 3,5-difluoro-4-formylbenzoic acid is sourced from PubChem (CID 45073629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).