2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C12H24F3IN4O — CID 111493865

IUPAC2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)(C)C.I
InChIInChI=1S/C12H23F3N4O.HI/c1-6-16-10(18-11(2,3)4)17-7-9(20)19(5)8-12(13,14)15;/h6-8H2,1-5H3,(H2,16,17,18);1H
InChIKeyNMZJWTRSNTUEJX-UHFFFAOYSA-N
MW424.25 g/mol
LogP1.98
Rot. Bonds4

About 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111493865) has the molecular formula C12H24F3IN4O and a molecular weight of 424.25 g/mol. Its IUPAC name is 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111493865
Molecular FormulaC12H24F3IN4O
Molecular Weight424.25 g/mol
Exact Mass424.09
IUPAC Name2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)(C)C.I
InChIInChI=1S/C12H23F3N4O.HI/c1-6-16-10(18-11(2,3)4)17-7-9(20)19(5)8-12(13,14)15;/h6-8H2,1-5H3,(H2,16,17,18);1H
InChIKeyNMZJWTRSNTUEJX-UHFFFAOYSA-N
XLogP1.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111493865) is 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)(C)C.I.
What is the InChIKey of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is NMZJWTRSNTUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O.HI/c1-6-16-10(18-11(2,3)4)17-7-9(20)19(5)8-12(13,14)15;/h6-8H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 424.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111493865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).