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

C13H16F3NOS — CID 106429606

IUPACN-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccc2c(c1)CC(CNCCSC(F)(F)F)O2
InChIInChI=1S/C13H16F3NOS/c1-9-2-3-12-10(6-9)7-11(18-12)8-17-4-5-19-13(14,15)16/h2-3,6,11,17H,4-5,7-8H2,1H3
InChIKeyXFNSMUGBMADANG-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.14
Rot. Bonds5

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

N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106429606) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106429606
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccc2c(c1)CC(CNCCSC(F)(F)F)O2
InChIInChI=1S/C13H16F3NOS/c1-9-2-3-12-10(6-9)7-11(18-12)8-17-4-5-19-13(14,15)16/h2-3,6,11,17H,4-5,7-8H2,1H3
InChIKeyXFNSMUGBMADANG-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.14
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-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 106841886
N'-ethyl-N'-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66361548
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66361145
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66361339
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
CID 106153636
N-[(4-bromothiophen-2-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66362511
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106416267
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106429606) is N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1ccc2c(c1)CC(CNCCSC(F)(F)F)O2.
What is the InChIKey of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is XFNSMUGBMADANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-9-2-3-12-10(6-9)7-11(18-12)8-17-4-5-19-13(14,15)16/h2-3,6,11,17H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 291.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106429606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).