3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide

C11H22F3N3O — CID 54988220

IUPAC3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)CCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-17(7-9(2)10(15)16)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16)
InChIKeyUZTKXTQREMDGLN-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.85
Rot. Bonds9

About 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide

3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide (PubChem CID 54988220) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide
PubChem CID54988220
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)CCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-17(7-9(2)10(15)16)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16)
InChIKeyUZTKXTQREMDGLN-UHFFFAOYSA-N
XLogP1.85
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide (CID 54988220) is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CC)CCCOCC(F)(F)F.
What is the InChIKey of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide?
The InChIKey is UZTKXTQREMDGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-3-17(7-9(2)10(15)16)5-4-6-18-8-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16).
What are the key properties of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide?
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide has a molecular weight of 269.31 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]-2-methylpropanimidamide is sourced from PubChem (CID 54988220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).