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

C11H21F3N4O — CID 104884455

IUPAC3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C11H21F3N4O/c1-2-19-7-3-6-16-10(17-15)18(9-4-5-9)8-11(12,13)14/h9H,2-8,15H2,1H3,(H,16,17)
InChIKeyQXSLLWUQUQNPTE-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.26
Rot. Bonds7

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

3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104884455) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID104884455
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCOCCC/N=C(\NN)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C11H21F3N4O/c1-2-19-7-3-6-16-10(17-15)18(9-4-5-9)8-11(12,13)14/h9H,2-8,15H2,1H3,(H,16,17)
InChIKeyQXSLLWUQUQNPTE-UHFFFAOYSA-N
XLogP1.26
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.26
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-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-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-cyclopropyl-2-(1-methoxypropan-2-yl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884453
3-Amino-1-cyclopropyl-2-propyl-1-(2,2,2-trifluoroethyl)guanidine
CID 104884457
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-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine (CID 104884455) is 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine is CCOCCC/N=C(\NN)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is QXSLLWUQUQNPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-2-19-7-3-6-16-10(17-15)18(9-4-5-9)8-11(12,13)14/h9H,2-8,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine?
3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 282.31 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104884455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).