(3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane

C10H12F3NO4S — CID 170957561

IUPAC(3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane
SMILESC.NC1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C9H8F3NO4S.CH4/c10-9(11,12)18(14,15)17-5-1-2-6-7(13)4-16-8(6)3-5;/h1-3,7H,4,13H2;1H4
InChIKeyVHTJSBYFWQAGPB-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.94
Rot. Bonds2

About (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane

(3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane (PubChem CID 170957561) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane.

Molecular Properties

Compound Name(3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane
PubChem CID170957561
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name(3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane
SMILESC.NC1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C9H8F3NO4S.CH4/c10-9(11,12)18(14,15)17-5-1-2-6-7(13)4-16-8(6)3-5;/h1-3,7H,4,13H2;1H4
InChIKeyVHTJSBYFWQAGPB-UHFFFAOYSA-N
XLogP1.94
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.94
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

7-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine
CID 54595383
[2-(Difluoromethoxy)-4-propoxyphenyl]methanamine
CID 43472144
4-Methoxy-2,3-dihydrobenzofuran-3-amine
CID 67212522
N-[(3S)-6-[(2,6-difluorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]hydroxylamine
CID 10827546
N-[6-[(2,6-difluorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]hydroxylamine
CID 15318199
N-[(3R)-6-[(2,6-difluorophenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]hydroxylamine
CID 22876514
(1R)-1-(2,4-Dimethoxyphenyl)-2,2,2-trifluoroethanamine
CID 28493924
(1S)-1-(2,4-Dimethoxyphenyl)-2,2,2-trifluoroethanamine
CID 28493925
[(2S)-2-[(1S)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047043
[(2R)-2-[(1S)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047424
[(2R)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047501
[(2S)-2-[(1R)-1-acetamidoethyl]-2,3-dihydro-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 58047527

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane?
The IUPAC name of (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane (CID 170957561) is (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane.
What is the SMILES notation for (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane?
The canonical SMILES for (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane is C.NC1COc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane?
The InChIKey is VHTJSBYFWQAGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S.CH4/c10-9(11,12)18(14,15)17-5-1-2-6-7(13)4-16-8(6)3-5;/h1-3,7H,4,13H2;1H4.
What are the key properties of (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane?
(3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane has a molecular weight of 299.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,3-dihydro-1-benzofuran-6-yl) trifluoromethanesulfonate;methane is sourced from PubChem (CID 170957561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).