1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine

C15H18F3N3O — CID 111991121

IUPAC1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C15H18F3N3O/c1-19-14(20-8-7-15(16,17)18)21(2)10-12-9-11-5-3-4-6-13(11)22-12/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeySPBLHFQQDZCRRJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.39
Rot. Bonds4

About 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine

1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111991121) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111991121
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)N(C)Cc1cc2ccccc2o1
InChIInChI=1S/C15H18F3N3O/c1-19-14(20-8-7-15(16,17)18)21(2)10-12-9-11-5-3-4-6-13(11)22-12/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeySPBLHFQQDZCRRJ-UHFFFAOYSA-N
XLogP3.39
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
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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Related Compounds

1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 86778288
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474643
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474642
1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 119158205
1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
CID 119152433
1-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153693
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111694843
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
N-(1-benzofuran-2-ylmethyl)-2-fluoro-N-methylbenzamide
CID 110732902

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111991121) is 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)N(C)Cc1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is SPBLHFQQDZCRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-19-14(20-8-7-15(16,17)18)21(2)10-12-9-11-5-3-4-6-13(11)22-12/h3-6,9H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 313.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111991121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).