2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide

C10H13F3N2O3S — CID 107104428

IUPAC2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H13F3N2O3S/c11-10(12,13)18-9-3-1-2-8(6-9)7-15-4-5-19(14,16)17/h1-3,6,15H,4-5,7H2,(H2,14,16,17)
InChIKeyUPUZDDNQPGXWMV-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.96
Rot. Bonds6

About 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide

2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide (PubChem CID 107104428) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
PubChem CID107104428
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H13F3N2O3S/c11-10(12,13)18-9-3-1-2-8(6-9)7-15-4-5-19(14,16)17/h1-3,6,15H,4-5,7H2,(H2,14,16,17)
InChIKeyUPUZDDNQPGXWMV-UHFFFAOYSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.96
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

N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
2-cyclobutyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104561
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
N',N'-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 83325765
2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]acetamide
CID 106236424
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
2-ethoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103643861
(3S)-4-phenyl-1-N-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,3-diamine
CID 91391808
2-(2,2-difluoroethoxy)-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 103081182
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
1-[[3-(trifluoromethoxy)phenyl]methylamino]propan-2-ol
CID 83306649

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide (CID 107104428) is 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide is NS(=O)(=O)CCNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide?
The InChIKey is UPUZDDNQPGXWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c11-10(12,13)18-9-3-1-2-8(6-9)7-15-4-5-19(14,16)17/h1-3,6,15H,4-5,7H2,(H2,14,16,17).
What are the key properties of 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide?
2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide has a molecular weight of 298.29 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethoxy)phenyl]methylamino]ethanesulfonamide is sourced from PubChem (CID 107104428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).