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

C11H23F3N4O — CID 104884423

IUPAC3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C11H23F3N4O/c1-4-19-7-5-6-16-10(17-15)18(9(2)3)8-11(12,13)14/h9H,4-8,15H2,1-3H3,(H,16,17)
InChIKeyIEDALUSEVCFLJX-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.50
Rot. Bonds7

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

3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104884423) has the molecular formula C11H23F3N4O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID104884423
Molecular FormulaC11H23F3N4O
Molecular Weight284.33 g/mol
Exact Mass284.18
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C11H23F3N4O/c1-4-19-7-5-6-16-10(17-15)18(9(2)3)8-11(12,13)14/h9H,4-8,15H2,1-3H3,(H,16,17)
InChIKeyIEDALUSEVCFLJX-UHFFFAOYSA-N
XLogP1.50
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
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

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-(1-methoxypropan-2-yl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884422
3-Amino-2-(3-methoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884427
3-Amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884431
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
3-Amino-1-cyclopropyl-2-(3-methoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884459

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine (CID 104884423) is 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine is CCOCCC/N=C(\NN)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is IEDALUSEVCFLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N4O/c1-4-19-7-5-6-16-10(17-15)18(9(2)3)8-11(12,13)14/h9H,4-8,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine?
3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 284.33 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104884423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).