2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

C12H16F3NOS — CID 43590781

IUPAC2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCOCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-2-17-8-7-16-9-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyZYOPJUHKRIVWJT-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.42
Rot. Bonds7

About 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine

2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 43590781) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID43590781
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
SMILESCCOCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NOS/c1-2-17-8-7-16-9-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyZYOPJUHKRIVWJT-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63476546
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2-ethoxy-N-[(4-ethylphenyl)methyl]ethanamine
CID 43590757
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 55090515
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
CID 106327870

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine (CID 43590781) is 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is CCOCCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is ZYOPJUHKRIVWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-2-17-8-7-16-9-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,16H,2,7-9H2,1H3.
What are the key properties of 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine?
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 43590781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).