1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide

C14H14F4IN3O — CID 86778612

IUPAC1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCc1c(F)c(F)cc(F)c1F.I
InChIInChI=1S/C14H13F4N3O.HI/c1-19-14(20-6-8-3-2-4-22-8)21-7-9-12(17)10(15)5-11(16)13(9)18;/h2-5H,6-7H2,1H3,(H2,19,20,21);1H
InChIKeyQLULYZDTDNAATQ-UHFFFAOYSA-N
MW443.18 g/mol
LogP3.32
Rot. Bonds4

About 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide

1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 86778612) has the molecular formula C14H14F4IN3O and a molecular weight of 443.18 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
PubChem CID86778612
Molecular FormulaC14H14F4IN3O
Molecular Weight443.18 g/mol
Exact Mass443.01
IUPAC Name1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCc1c(F)c(F)cc(F)c1F.I
InChIInChI=1S/C14H13F4N3O.HI/c1-19-14(20-6-8-3-2-4-22-8)21-7-9-12(17)10(15)5-11(16)13(9)18;/h2-5H,6-7H2,1H3,(H2,19,20,21);1H
InChIKeyQLULYZDTDNAATQ-UHFFFAOYSA-N
XLogP3.32
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.18
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-2-methyl-3-(2-pyrrol-1-ylethyl)guanidine;hydroiodide
CID 111975016
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119114439
N-(4-fluorophenyl)-2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 110933584
1-(furan-2-ylmethyl)-2-methyl-3-(pyridazin-3-ylmethyl)guanidine;hydroiodide
CID 120580517
1-(furan-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 110934708
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111122374
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
1-[2-(2-fluorophenyl)cyclopropyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110938675
1-[(4-ethyl-2-pyridinyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 120671931
1-(furan-2-ylmethyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465127
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111353806

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide (CID 86778612) is 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccco1)NCc1c(F)c(F)cc(F)c1F.I.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is QLULYZDTDNAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O.HI/c1-19-14(20-6-8-3-2-4-22-8)21-7-9-12(17)10(15)5-11(16)13(9)18;/h2-5H,6-7H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide?
1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 443.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86778612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).