1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C18H20F3N3O — CID 111268517

IUPAC1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC=CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1
InChIInChI=1S/C18H20F3N3O/c1-2-9-22-17(23-10-8-16-7-4-11-25-16)24-13-14-5-3-6-15(12-14)18(19,20)21/h2-7,11-12H,1,8-10,13H2,(H2,22,23,24)
InChIKeyDWFPUHZABZPKIH-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268517) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268517
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC=CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1
InChIInChI=1S/C18H20F3N3O/c1-2-9-22-17(23-10-8-16-7-4-11-25-16)24-13-14-5-3-6-15(12-14)18(19,20)21/h2-7,11-12H,1,8-10,13H2,(H2,22,23,24)
InChIKeyDWFPUHZABZPKIH-UHFFFAOYSA-N
XLogP3.76
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.76
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide
CID 111862414
1-[2-(furan-2-yl)ethyl]-3-(2-hydroxy-2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111981629
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111862403
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111492144
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111353453
1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110059561
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110052458
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268517) is 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C=CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is DWFPUHZABZPKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-2-9-22-17(23-10-8-16-7-4-11-25-16)24-13-14-5-3-6-15(12-14)18(19,20)21/h2-7,11-12H,1,8-10,13H2,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 351.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).