2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid

C10H8F5NO2S — CID 106431100

IUPAC2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSC(F)(F)F)c(F)c1F
InChIInChI=1S/C10H8F5NO2S/c11-7-5(9(17)18)1-2-6(8(7)12)16-3-4-19-10(13,14)15/h1-2,16H,3-4H2,(H,17,18)
InChIKeyCEOVNXQYEXPARN-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.33
Rot. Bonds5

About 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid

2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid (PubChem CID 106431100) has the molecular formula C10H8F5NO2S and a molecular weight of 301.24 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
PubChem CID106431100
Molecular FormulaC10H8F5NO2S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCSC(F)(F)F)c(F)c1F
InChIInChI=1S/C10H8F5NO2S/c11-7-5(9(17)18)1-2-6(8(7)12)16-3-4-19-10(13,14)15/h1-2,16H,3-4H2,(H,17,18)
InChIKeyCEOVNXQYEXPARN-UHFFFAOYSA-N
XLogP3.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79834671
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
CID 106278422
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid (CID 106431100) is 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCSC(F)(F)F)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
The InChIKey is CEOVNXQYEXPARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2S/c11-7-5(9(17)18)1-2-6(8(7)12)16-3-4-19-10(13,14)15/h1-2,16H,3-4H2,(H,17,18).
What are the key properties of 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid?
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid has a molecular weight of 301.24 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid is sourced from PubChem (CID 106431100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).