2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C8H15F3IN3 — CID 111548418

IUPAC2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCC(F)(F)F.I
InChIInChI=1S/C8H14F3N3.HI/c1-3-5-13-7(12-2)14-6-4-8(9,10)11;/h3H,1,4-6H2,2H3,(H2,12,13,14);1H
InChIKeyJCZMGDPBIUUWET-UHFFFAOYSA-N
MW337.13 g/mol
LogP1.91
Rot. Bonds4

About 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111548418) has the molecular formula C8H15F3IN3 and a molecular weight of 337.13 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111548418
Molecular FormulaC8H15F3IN3
Molecular Weight337.13 g/mol
Exact Mass337.03
IUPAC Name2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCC(F)(F)F.I
InChIInChI=1S/C8H14F3N3.HI/c1-3-5-13-7(12-2)14-6-4-8(9,10)11;/h3H,1,4-6H2,2H3,(H2,12,13,14);1H
InChIKeyJCZMGDPBIUUWET-UHFFFAOYSA-N
XLogP1.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109497267
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982048
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine
CID 110982049
2-Methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111548419
2-(2-Methylprop-2-enyl)-1-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800815
2-(2-Methylprop-2-enyl)-1-(3,3,3-trifluoropropyl)guanidine
CID 111800816
2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986500
1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986504
2-Methyl-1-prop-2-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 112430044
2-Methyl-1-prop-2-enyl-3-(5,5,5-trifluoropentyl)guanidine
CID 112430045
2-(2,2-Difluoroethyl)-1-prop-2-enylguanidine
CID 131202418

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111548418) is 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C=CCN/C(=N\C)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JCZMGDPBIUUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3.HI/c1-3-5-13-7(12-2)14-6-4-8(9,10)11;/h3H,1,4-6H2,2H3,(H2,12,13,14);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 337.13 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111548418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).