2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid

C11H14F3N3O4S — CID 166434794

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid
SMILESNC(N)=NCc1ccc2c(c1)CCO2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H13N3O.CHF3O3S/c11-10(12)13-6-7-1-2-9-8(5-7)3-4-14-9;2-1(3,4)8(5,6)7/h1-2,5H,3-4,6H2,(H4,11,12,13);(H,5,6,7)
InChIKeyOSRUSSNBHQMULO-UHFFFAOYSA-N
MW341.31 g/mol
LogP0.79
Rot. Bonds2

About 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid

2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid (PubChem CID 166434794) has the molecular formula C11H14F3N3O4S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid
PubChem CID166434794
Molecular FormulaC11H14F3N3O4S
Molecular Weight341.31 g/mol
Exact Mass341.07
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid
SMILESNC(N)=NCc1ccc2c(c1)CCO2.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H13N3O.CHF3O3S/c11-10(12)13-6-7-1-2-9-8(5-7)3-4-14-9;2-1(3,4)8(5,6)7/h1-2,5H,3-4,6H2,(H4,11,12,13);(H,5,6,7)
InChIKeyOSRUSSNBHQMULO-UHFFFAOYSA-N
XLogP0.79
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)guanidine);sulfate
CID 23619453
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
CID 59816088
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
CID 65446247
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787105
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine
CID 115864525
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid (CID 166434794) is 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid is NC(N)=NCc1ccc2c(c1)CCO2.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid?
The InChIKey is OSRUSSNBHQMULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O.CHF3O3S/c11-10(12)13-6-7-1-2-9-8(5-7)3-4-14-9;2-1(3,4)8(5,6)7/h1-2,5H,3-4,6H2,(H4,11,12,13);(H,5,6,7).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid?
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid has a molecular weight of 341.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 166434794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).