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

C9H16F3N3O — CID 136700094

IUPAC1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCN/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12/h2H,1,3-7H2,(H3,13,14,15)
InChIKeyPLDXPFSXDZBGRB-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.05
Rot. Bonds7

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

1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 136700094) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID136700094
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCN/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12/h2H,1,3-7H2,(H3,13,14,15)
InChIKeyPLDXPFSXDZBGRB-UHFFFAOYSA-N
XLogP1.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.05
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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;hydroiodide
CID 136700093
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
CID 110981503
2-[3-(2-Methoxyethoxy)propyl]-1-prop-2-enylguanidine
CID 136678005
2-(3-Ethoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925659
2-(3-Ethoxypropyl)-1-ethyl-3-prop-2-enylguanidine
CID 136925660
2-(3-Butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925765

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 136700094) is 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C=CCN/C(N)=N/CCCOCC(F)(F)F.
What is the InChIKey of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is PLDXPFSXDZBGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12/h2H,1,3-7H2,(H3,13,14,15).
What are the key properties of 1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 239.24 g/mol, XLogP of 1.05, 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 is sourced from PubChem (CID 136700094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).