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

C11H12F3NO2S — CID 114187458

IUPAC4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCSC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18-6-5-15-7-8-1-3-9(4-2-8)10(16)17/h1-4,15H,5-7H2,(H,16,17)
InChIKeyNUMCBVQELJYSSU-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.73
Rot. Bonds6

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

4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid (PubChem CID 114187458) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
PubChem CID114187458
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCSC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)18-6-5-15-7-8-1-3-9(4-2-8)10(16)17/h1-4,15H,5-7H2,(H,16,17)
InChIKeyNUMCBVQELJYSSU-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.73
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-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187851
4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
N-[(4-bromophenyl)methyl]-3-(trifluoromethylsulfanyl)propan-1-amine
CID 75529857
4-[[2-(1-fluorocyclobutyl)ethylamino]methyl]benzoic acid
CID 122034405
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
CID 122031573
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid (CID 114187458) is 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCSC(F)(F)F)cc1.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
The InChIKey is NUMCBVQELJYSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)18-6-5-15-7-8-1-3-9(4-2-8)10(16)17/h1-4,15H,5-7H2,(H,16,17).
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid?
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid has a molecular weight of 279.28 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 114187458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).