1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine

C12H14FN3O — CID 75482064

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C12H14FN3O/c1-7-9-5-8(13)3-4-10(9)17-11(7)6-16-12(14)15-2/h3-5H,6H2,1-2H3,(H3,14,15,16)
InChIKeyRNHJCWVTEZTJOV-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.91
Rot. Bonds2

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine (PubChem CID 75482064) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
PubChem CID75482064
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1oc2ccc(F)cc2c1C
InChIInChI=1S/C12H14FN3O/c1-7-9-5-8(13)3-4-10(9)17-11(7)6-16-12(14)15-2/h3-5H,6H2,1-2H3,(H3,14,15,16)
InChIKeyRNHJCWVTEZTJOV-UHFFFAOYSA-N
XLogP1.91
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine (CID 75482064) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine is C/N=C(\N)NCc1oc2ccc(F)cc2c1C.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
The InChIKey is RNHJCWVTEZTJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7-9-5-8(13)3-4-10(9)17-11(7)6-16-12(14)15-2/h3-5H,6H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine has a molecular weight of 235.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 75482064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).