N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H16F3NOS — CID 54961801

IUPACN-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCCSc1ccccc1
InChIInChI=1S/C12H16F3NOS/c13-12(14,15)10-17-8-6-16-7-9-18-11-4-2-1-3-5-11/h1-5,16H,6-10H2
InChIKeyOWTSOVAIZGYMDJ-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.95
Rot. Bonds8

About N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 54961801) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID54961801
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC NameN-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCCSc1ccccc1
InChIInChI=1S/C12H16F3NOS/c13-12(14,15)10-17-8-6-16-7-9-18-11-4-2-1-3-5-11/h1-5,16H,6-10H2
InChIKeyOWTSOVAIZGYMDJ-UHFFFAOYSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.95
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

Ethanol, 2-((1-methyl-2-(phenylthio)ethyl)amino)-
CID 22171
4-[2-(Phenylsulfanyl)ethyl]morpholine
CID 739875
4-[2-(4-Fluorophenyl)sulfanylethyl]morpholine
CID 21317487
2,2,2-trifluoro-N-(2-phenylsulfanylethyl)ethanamine
CID 60976672
(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 67069272
1-(4-Fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 77220594
N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine
CID 91086645
Bis(2-methoxyethyl)azanium;1,1,2,2-tetrafluoro-2-phenylsulfanylethanesulfonate
CID 160172218
N-(2-phenylsulfanylethyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 173213225
4-(2-Phenylsulfanylethyl)morpholin-4-ium
CID 3715242
2-Morpholin-4-ium-4-ylethyl 2-(4-fluorophenyl)sulfanylacetate
CID 2469420
4-[2-(4-Fluorophenyl)sulfonylethyl]morpholin-4-ium
CID 6934253

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 54961801) is N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCCSc1ccccc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is OWTSOVAIZGYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c13-12(14,15)10-17-8-6-16-7-9-18-11-4-2-1-3-5-11/h1-5,16H,6-10H2.
What are the key properties of N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 279.33 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 54961801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).