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

C11H20F3N3O — CID 136925492

IUPAC1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCN/C(=N/CCCOCC(F)(F)F)NCC
InChIInChI=1S/C11H20F3N3O/c1-3-6-16-10(15-4-2)17-7-5-8-18-9-11(12,13)14/h3H,1,4-9H2,2H3,(H2,15,16,17)
InChIKeyGPENYJDZSNIHOC-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.70
Rot. Bonds8

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

1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 136925492) has the molecular formula C11H20F3N3O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID136925492
Molecular FormulaC11H20F3N3O
Molecular Weight267.29 g/mol
Exact Mass267.16
IUPAC Name1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCN/C(=N/CCCOCC(F)(F)F)NCC
InChIInChI=1S/C11H20F3N3O/c1-3-6-16-10(15-4-2)17-7-5-8-18-9-11(12,13)14/h3H,1,4-9H2,2H3,(H2,15,16,17)
InChIKeyGPENYJDZSNIHOC-UHFFFAOYSA-N
XLogP1.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.70
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

1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109495874
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109495875
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109496992
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109496993
1,2-Dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914980
1,3-Diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
1,3-Diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914982
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
2-Methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111225611

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 136925492) is 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C=CCN/C(=N/CCCOCC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is GPENYJDZSNIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O/c1-3-6-16-10(15-4-2)17-7-5-8-18-9-11(12,13)14/h3H,1,4-9H2,2H3,(H2,15,16,17).
What are the key properties of 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 267.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 136925492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).