[3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

C21H17F6NO5S — CID 18360722

IUPAC[3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1c(Cc2ccc(C(F)(F)F)cc2)oc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C21H17F6NO5S/c1-12(29)28-9-8-16-17-11-15(33-34(30,31)21(25,26)27)6-7-18(17)32-19(16)10-13-2-4-14(5-3-13)20(22,23)24/h2-7,11H,8-10H2,1H3,(H,28,29)
InChIKeyDVFHZMMMGHPJHO-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.95
Rot. Bonds7

About [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate

[3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (PubChem CID 18360722) has the molecular formula C21H17F6NO5S and a molecular weight of 509.42 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
PubChem CID18360722
Molecular FormulaC21H17F6NO5S
Molecular Weight509.42 g/mol
Exact Mass509.07
IUPAC Name[3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate
SMILESCC(=O)NCCc1c(Cc2ccc(C(F)(F)F)cc2)oc2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C21H17F6NO5S/c1-12(29)28-9-8-16-17-11-15(33-34(30,31)21(25,26)27)6-7-18(17)32-19(16)10-13-2-4-14(5-3-13)20(22,23)24/h2-7,11H,8-10H2,1H3,(H,28,29)
InChIKeyDVFHZMMMGHPJHO-UHFFFAOYSA-N
XLogP4.95
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethyl]-3-methylurea
CID 10882307
N-[2-[2-(furan-2-ylmethyl)-5-methoxy-1-benzofuran-3-yl]ethyl]acetamide
CID 22131201
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
2-[5-methoxy-2-[(4-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethanamine
CID 11121585
2-(2-benzyl-5-methoxy-1-benzofuran-3-yl)ethanamine
CID 11023552
N-[2-[5-methoxy-2-[[N-methyl-4-(trifluoromethyl)anilino]methyl]-1H-indol-3-yl]ethyl]acetamide
CID 45268310
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
CID 18360681
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
N-[2-[2-(3-ethylphenyl)-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
CID 144986039
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate (CID 18360722) is [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is CC(=O)NCCc1c(Cc2ccc(C(F)(F)F)cc2)oc2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
The InChIKey is DVFHZMMMGHPJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO5S/c1-12(29)28-9-8-16-17-11-15(33-34(30,31)21(25,26)27)6-7-18(17)32-19(16)10-13-2-4-14(5-3-13)20(22,23)24/h2-7,11H,8-10H2,1H3,(H,28,29).
What are the key properties of [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate?
[3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate has a molecular weight of 509.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetamidoethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzofuran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18360722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).