1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C9H17F3IN3O — CID 136700093

IUPAC1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C9H16F3N3O.HI/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12;/h2H,1,3-7H2,(H3,13,14,15);1H
InChIKeyRGULOEYCZPZQDK-UHFFFAOYSA-N
MW367.15 g/mol
LogP1.66
Rot. Bonds7

About 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 136700093) has the molecular formula C9H17F3IN3O and a molecular weight of 367.15 g/mol. Its IUPAC name is 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID136700093
Molecular FormulaC9H17F3IN3O
Molecular Weight367.15 g/mol
Exact Mass367.04
IUPAC Name1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCCOCC(F)(F)F.I
InChIInChI=1S/C9H16F3N3O.HI/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12;/h2H,1,3-7H2,(H3,13,14,15);1H
InChIKeyRGULOEYCZPZQDK-UHFFFAOYSA-N
XLogP1.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109495874
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109496992
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110980292
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
2-(2-Methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057739
2-(2-Methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057740
1-Prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 136700094
1-Ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 136925491
1-Ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 136925492
1-(3-Butoxypropyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981502
2-[3-(2-Methoxyethoxy)propyl]-1-prop-2-enylguanidine;hydroiodide
CID 136678004
2-(3-Ethoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925659

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 136700093) is 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C=CCN/C(N)=N/CCCOCC(F)(F)F.I.
What is the InChIKey of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is RGULOEYCZPZQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O.HI/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12;/h2H,1,3-7H2,(H3,13,14,15);1H.
What are the key properties of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 367.15 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 136700093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).