3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid

C13H6Cl3F2NO2 — CID 63526952

IUPAC3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid
SMILESO=C(O)c1cc(F)c(Nc2cc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl3F2NO2/c14-6-3-8(16)11(4-7(6)15)19-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,19H,(H,20,21)
InChIKeyMYIAAYLMYWUCPY-UHFFFAOYSA-N
MW352.55 g/mol
LogP5.37
Rot. Bonds3

About 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid

3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid (PubChem CID 63526952) has the molecular formula C13H6Cl3F2NO2 and a molecular weight of 352.55 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid
PubChem CID63526952
Molecular FormulaC13H6Cl3F2NO2
Molecular Weight352.55 g/mol
Exact Mass350.94
IUPAC Name3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid
SMILESO=C(O)c1cc(F)c(Nc2cc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl3F2NO2/c14-6-3-8(16)11(4-7(6)15)19-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,19H,(H,20,21)
InChIKeyMYIAAYLMYWUCPY-UHFFFAOYSA-N
XLogP5.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-dichloroanilino)-3,5-difluorobenzoic acid
CID 63528498
4-(2,4-difluoroanilino)-3,5-difluorobenzoic acid
CID 63183808
4-[2-(dimethylamino)anilino]-3,5-difluorobenzoic acid
CID 106760102
4-(3-chloroanilino)-3,5-difluorobenzoic acid
CID 63184063
4-(2,4-dimethylanilino)-3,5-difluorobenzoic acid
CID 63539306
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
CID 63537645
3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
CID 63183976
3,5-difluoro-4-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766747
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
CID 82757080
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
CID 63187452

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid (CID 63526952) is 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid is O=C(O)c1cc(F)c(Nc2cc(Cl)c(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid?
The InChIKey is MYIAAYLMYWUCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F2NO2/c14-6-3-8(16)11(4-7(6)15)19-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,19H,(H,20,21).
What are the key properties of 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid?
3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid has a molecular weight of 352.55 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid is sourced from PubChem (CID 63526952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).