1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine

C8H17F3N4O — CID 104883041

IUPAC1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
SMILESCCOCCCN/C(=N\CC(F)(F)F)NN
InChIInChI=1S/C8H17F3N4O/c1-2-16-5-3-4-13-7(15-12)14-6-8(9,10)11/h2-6,12H2,1H3,(H2,13,14,15)
InChIKeyXJORCFVQGJSJRD-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.38
Rot. Bonds6

About 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine

1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104883041) has the molecular formula C8H17F3N4O and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID104883041
Molecular FormulaC8H17F3N4O
Molecular Weight242.24 g/mol
Exact Mass242.14
IUPAC Name1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
SMILESCCOCCCN/C(=N\CC(F)(F)F)NN
InChIInChI=1S/C8H17F3N4O/c1-2-16-5-3-4-13-7(15-12)14-6-8(9,10)11/h2-6,12H2,1H3,(H2,13,14,15)
InChIKeyXJORCFVQGJSJRD-UHFFFAOYSA-N
XLogP0.38
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 104882249
1-Amino-3-(3-methoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883044
3-Amino-2-(3-ethoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884157
3-Amino-2-(3-methoxypropyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884160
3-Amino-2-(3-ethoxypropyl)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884433
3-Amino-1-ethyl-2-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884436
3-Amino-2-(3-ethoxypropyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884476
3-Amino-2-(3-methoxypropyl)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884480
1-Amino-3-(1-methoxypropan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 104885799
1-Amino-2-(3-ethoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 104885801
1-Amino-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 104885804
1-Amino-3-(2-methoxyethyl)-2-(3,3,3-trifluoropropyl)guanidine
CID 104885809

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine (CID 104883041) is 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine is CCOCCCN/C(=N\CC(F)(F)F)NN.
What is the InChIKey of 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is XJORCFVQGJSJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N4O/c1-2-16-5-3-4-13-7(15-12)14-6-8(9,10)11/h2-6,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine?
1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 242.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104883041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).