2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C13H16F3NOS — CID 106429393

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESFC(F)(F)SCCNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-8-6-17-5-3-10-1-2-12-11(9-10)4-7-18-12/h1-2,9,17H,3-8H2
InChIKeyRNZJIJOSOMZIOS-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.01
Rot. Bonds6

About 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 106429393) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID106429393
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESFC(F)(F)SCCNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-8-6-17-5-3-10-1-2-12-11(9-10)4-7-18-12/h1-2,9,17H,3-8H2
InChIKeyRNZJIJOSOMZIOS-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.01
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

N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
CID 115200827
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)ethanamine
CID 65431785
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]pentan-3-ol
CID 65446932
2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]ethanol
CID 96659085
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenoxyethyl)ethanamine
CID 65446343
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-methylcyclobutyl)methyl]ethanamine
CID 106813163

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 106429393) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is FC(F)(F)SCCNCCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is RNZJIJOSOMZIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)19-8-6-17-5-3-10-1-2-12-11(9-10)4-7-18-12/h1-2,9,17H,3-8H2.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 291.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 106429393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).