1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C14H19F3IN3O — CID 111077060

IUPAC1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1OCC(F)(F)F.I
InChIInChI=1S/C14H18F3N3O.HI/c1-10(2)7-19-13(18)20-8-11-5-3-4-6-12(11)21-9-14(15,16)17;/h3-6H,1,7-9H2,2H3,(H3,18,19,20);1H
InChIKeyUCBYHAQJDFDLSQ-UHFFFAOYSA-N
MW429.22 g/mol
LogP3.23
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111077060) has the molecular formula C14H19F3IN3O and a molecular weight of 429.22 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111077060
Molecular FormulaC14H19F3IN3O
Molecular Weight429.22 g/mol
Exact Mass429.05
IUPAC Name1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1OCC(F)(F)F.I
InChIInChI=1S/C14H18F3N3O.HI/c1-10(2)7-19-13(18)20-8-11-5-3-4-6-12(11)21-9-14(15,16)17;/h3-6H,1,7-9H2,2H3,(H3,18,19,20);1H
InChIKeyUCBYHAQJDFDLSQ-UHFFFAOYSA-N
XLogP3.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 53.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111039925
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111036327
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111077066
2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111061006
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111047580
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109417884
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111077060) is 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccccc1OCC(F)(F)F.I.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UCBYHAQJDFDLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O.HI/c1-10(2)7-19-13(18)20-8-11-5-3-4-6-12(11)21-9-14(15,16)17;/h3-6H,1,7-9H2,2H3,(H3,18,19,20);1H.
What are the key properties of 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 429.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111077060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).