2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid

C11H11F4NO2S — CID 114187851

IUPAC2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCSC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO2S/c12-9-5-7(1-2-8(9)10(17)18)6-16-3-4-19-11(13,14)15/h1-2,5,16H,3-4,6H2,(H,17,18)
InChIKeyZNKSZXNCBMMBGS-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.87
Rot. Bonds6

About 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid

2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid (PubChem CID 114187851) has the molecular formula C11H11F4NO2S and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
PubChem CID114187851
Molecular FormulaC11H11F4NO2S
Molecular Weight297.27 g/mol
Exact Mass297.04
IUPAC Name2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCSC(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO2S/c12-9-5-7(1-2-8(9)10(17)18)6-16-3-4-19-11(13,14)15/h1-2,5,16H,3-4,6H2,(H,17,18)
InChIKeyZNKSZXNCBMMBGS-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.87
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-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
N-[(3-chlorophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 75529958
2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoic acid
CID 106700205
4-[(cyclohexylmethylamino)methyl]-2-fluorobenzoic acid
CID 106699700
2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
CID 106700408
methyl 2-fluoro-4-[(2-prop-2-ynylsulfanylethylamino)methyl]benzoate
CID 114187833

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid (CID 114187851) is 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCSC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
The InChIKey is ZNKSZXNCBMMBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2S/c12-9-5-7(1-2-8(9)10(17)18)6-16-3-4-19-11(13,14)15/h1-2,5,16H,3-4,6H2,(H,17,18).
What are the key properties of 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid has a molecular weight of 297.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 114187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).