1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C16H18F3N3O2 — CID 111714423

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCc1c(F)cccc1OC(F)F
InChIInChI=1S/C16H18F3N3O2/c1-20-16(21-8-7-11-4-3-9-23-11)22-10-12-13(17)5-2-6-14(12)24-15(18)19/h2-6,9,15H,7-8,10H2,1H3,(H2,20,21,22)
InChIKeyHMJXBPIBBSDWDT-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.93
Rot. Bonds7

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111714423) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111714423
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccco1)NCc1c(F)cccc1OC(F)F
InChIInChI=1S/C16H18F3N3O2/c1-20-16(21-8-7-11-4-3-9-23-11)22-10-12-13(17)5-2-6-14(12)24-15(18)19/h2-6,9,15H,7-8,10H2,1H3,(H2,20,21,22)
InChIKeyHMJXBPIBBSDWDT-UHFFFAOYSA-N
XLogP2.93
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.93
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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Related Compounds

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111714414
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111714285
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111714308
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355633
1-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111714163
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111353806
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111714151
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354768
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111714423) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccco1)NCc1c(F)cccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is HMJXBPIBBSDWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-20-16(21-8-7-11-4-3-9-23-11)22-10-12-13(17)5-2-6-14(12)24-15(18)19/h2-6,9,15H,7-8,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 341.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111714423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).