2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid

C12H14F3NO3S — CID 106430098

IUPAC2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCCSC(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20-8-6-16-5-7-19-10-4-2-1-3-9(10)11(17)18/h1-4,16H,5-8H2,(H,17,18)
InChIKeyQYEVVTYMTIWBAP-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.61
Rot. Bonds8

About 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid

2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid (PubChem CID 106430098) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
PubChem CID106430098
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCCSC(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20-8-6-16-5-7-19-10-4-2-1-3-9(10)11(17)18/h1-4,16H,5-8H2,(H,17,18)
InChIKeyQYEVVTYMTIWBAP-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2-difluoro-3-hydroxypropyl)amino]ethoxy]benzoic acid
CID 106178233
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-(3-tert-butylsulfanylpropoxy)benzoic acid
CID 55180903
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 106178113
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid (CID 106430098) is 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNCCSC(F)(F)F.
What is the InChIKey of 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid?
The InChIKey is QYEVVTYMTIWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)20-8-6-16-5-7-19-10-4-2-1-3-9(10)11(17)18/h1-4,16H,5-8H2,(H,17,18).
What are the key properties of 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid?
2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid has a molecular weight of 309.31 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(trifluoromethylsulfanyl)ethylamino]ethoxy]benzoic acid is sourced from PubChem (CID 106430098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).