1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H19F3IN3O — CID 109474642

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc2ccccc2o1)NCCC(F)(F)F.I
InChIInChI=1S/C15H18F3N3O.HI/c1-19-14(21-9-7-15(16,17)18)20-8-6-12-10-11-4-2-3-5-13(11)22-12;/h2-5,10H,6-9H2,1H3,(H2,19,20,21);1H
InChIKeyBOALTVISCQUQQW-UHFFFAOYSA-N
MW441.24 g/mol
LogP3.71
Rot. Bonds5

About 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474642) has the molecular formula C15H19F3IN3O and a molecular weight of 441.24 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474642
Molecular FormulaC15H19F3IN3O
Molecular Weight441.24 g/mol
Exact Mass441.05
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc2ccccc2o1)NCCC(F)(F)F.I
InChIInChI=1S/C15H18F3N3O.HI/c1-19-14(21-9-7-15(16,17)18)20-8-6-12-10-11-4-2-3-5-13(11)22-12;/h2-5,10H,6-9H2,1H3,(H2,19,20,21);1H
InChIKeyBOALTVISCQUQQW-UHFFFAOYSA-N
XLogP3.71
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.71
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474643
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111991121
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135129
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111776656
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776347
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192181
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980349
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111776516
1-(1-benzofuran-2-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111213730
1-[2-(1-benzofuran-2-yl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111771548

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474642) is 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCc1cc2ccccc2o1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is BOALTVISCQUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O.HI/c1-19-14(21-9-7-15(16,17)18)20-8-6-12-10-11-4-2-3-5-13(11)22-12;/h2-5,10H,6-9H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 441.24 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).