2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

C12H16F3NOS — CID 113236210

IUPAC2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCS(=O)CCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-2-18(17)8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyIVWUKAFJFNFHMP-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.56
Rot. Bonds6

About 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 113236210) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID113236210
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCS(=O)CCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C12H16F3NOS/c1-2-18(17)8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h3-6,16H,2,7-9H2,1H3
InChIKeyIVWUKAFJFNFHMP-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfinyl-N-[(2-fluorophenyl)methyl]ethanamine
CID 115627127
3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
CID 114472266
2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 104668531
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115968137
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356
N'-methyl-N'-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 130272670
N-ethyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43398909
2-piperidin-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60697098
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 113236210) is 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is CCS(=O)CCNCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is IVWUKAFJFNFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-2-18(17)8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h3-6,16H,2,7-9H2,1H3.
What are the key properties of 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 113236210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).