2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine

C16H18F3NO2S2 — CID 119112510

IUPAC2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine
SMILESCCS(=O)(=O)CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H18F3NO2S2/c1-2-24(21,22)10-9-20-11-14-7-8-15(23-14)12-3-5-13(6-4-12)16(17,18)19/h3-8,20H,2,9-11H2,1H3
InChIKeyXJIVGCXLGYTAHA-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.96
Rot. Bonds7

About 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine

2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine (PubChem CID 119112510) has the molecular formula C16H18F3NO2S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine
PubChem CID119112510
Molecular FormulaC16H18F3NO2S2
Molecular Weight377.45 g/mol
Exact Mass377.07
IUPAC Name2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine
SMILESCCS(=O)(=O)CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C16H18F3NO2S2/c1-2-24(21,22)10-9-20-11-14-7-8-15(23-14)12-3-5-13(6-4-12)16(17,18)19/h3-8,20H,2,9-11H2,1H3
InChIKeyXJIVGCXLGYTAHA-UHFFFAOYSA-N
XLogP3.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine?
The IUPAC name of 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine (CID 119112510) is 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine is CCS(=O)(=O)CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine?
The InChIKey is XJIVGCXLGYTAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S2/c1-2-24(21,22)10-9-20-11-14-7-8-15(23-14)12-3-5-13(6-4-12)16(17,18)19/h3-8,20H,2,9-11H2,1H3.
What are the key properties of 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine?
2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine has a molecular weight of 377.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 119112510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).