3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine

C9H19F3N4O — CID 104884431

IUPAC3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCN(CC(F)(F)F)/C(=N/C(C)COC)NN
InChIInChI=1S/C9H19F3N4O/c1-4-16(6-9(10,11)12)8(15-13)14-7(2)5-17-3/h7H,4-6,13H2,1-3H3,(H,14,15)
InChIKeyJXLPJOUAVHQIDQ-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.72
Rot. Bonds5

About 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine

3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104884431) has the molecular formula C9H19F3N4O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID104884431
Molecular FormulaC9H19F3N4O
Molecular Weight256.27 g/mol
Exact Mass256.15
IUPAC Name3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCN(CC(F)(F)F)/C(=N/C(C)COC)NN
InChIInChI=1S/C9H19F3N4O/c1-4-16(6-9(10,11)12)8(15-13)14-7(2)5-17-3/h7H,4-6,13H2,1-3H3,(H,14,15)
InChIKeyJXLPJOUAVHQIDQ-UHFFFAOYSA-N
XLogP0.72
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-Amino-2-(1-methoxypropan-2-yl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884155
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-(2-methoxyethyl)-1-methyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884165
3-Amino-2-(1-methoxypropan-2-yl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884422
3-Amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884423
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
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-1-ethyl-2-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884441
3-Amino-1-cyclopropyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884453
3-Amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884455

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine (CID 104884431) is 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine is CCN(CC(F)(F)F)/C(=N/C(C)COC)NN.
What is the InChIKey of 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is JXLPJOUAVHQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4O/c1-4-16(6-9(10,11)12)8(15-13)14-7(2)5-17-3/h7H,4-6,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine?
3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 256.27 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104884431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).