1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine

C16H16FN3O2 — CID 75419372

IUPAC1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine
SMILESCc1c(CN/C(N)=N/Cc2ccco2)oc2ccc(F)cc12
InChIInChI=1S/C16H16FN3O2/c1-10-13-7-11(17)4-5-14(13)22-15(10)9-20-16(18)19-8-12-3-2-6-21-12/h2-7H,8-9H2,1H3,(H3,18,19,20)
InChIKeyIOIVMVABTAIOSV-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.08
Rot. Bonds4

About 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine

1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine (PubChem CID 75419372) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine
PubChem CID75419372
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine
SMILESCc1c(CN/C(N)=N/Cc2ccco2)oc2ccc(F)cc12
InChIInChI=1S/C16H16FN3O2/c1-10-13-7-11(17)4-5-14(13)22-15(10)9-20-16(18)19-8-12-3-2-6-21-12/h2-7H,8-9H2,1H3,(H3,18,19,20)
InChIKeyIOIVMVABTAIOSV-UHFFFAOYSA-N
XLogP3.08
TPSA76.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine (CID 75419372) is 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine is Cc1c(CN/C(N)=N/Cc2ccco2)oc2ccc(F)cc12.
What is the InChIKey of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine?
The InChIKey is IOIVMVABTAIOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-10-13-7-11(17)4-5-14(13)22-15(10)9-20-16(18)19-8-12-3-2-6-21-12/h2-7H,8-9H2,1H3,(H3,18,19,20).
What are the key properties of 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine?
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine has a molecular weight of 301.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 75419372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).