3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide

C9H18F3N3O — CID 63224608

IUPAC3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(5-8(13)14)15(2)3-4-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyZTXSEJWDHKWIFK-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.21
Rot. Bonds7

About 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide

3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide (PubChem CID 63224608) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide.

Molecular Properties

Compound Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
PubChem CID63224608
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(5-8(13)14)15(2)3-4-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14)
InChIKeyZTXSEJWDHKWIFK-UHFFFAOYSA-N
XLogP1.21
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.21
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-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
The IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide (CID 63224608) is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide.
What is the SMILES notation for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
The canonical SMILES for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide is [H]/N=C(\N)CC(C)N(C)CCOCC(F)(F)F.
What is the InChIKey of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
The InChIKey is ZTXSEJWDHKWIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-7(5-8(13)14)15(2)3-4-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14).
What are the key properties of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide?
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide has a molecular weight of 241.26 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide is sourced from PubChem (CID 63224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).