2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide

C10H18F3N3O2 — CID 76920820

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O2/c1-4-9(5-2,7(14)15-18)8(17)16(3)6-10(11,12)13/h18H,4-6H2,1-3H3,(H2,14,15)
InChIKeyZQMJBFBUCCKECU-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.56
Rot. Bonds5

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76920820) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76920820
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C10H18F3N3O2/c1-4-9(5-2,7(14)15-18)8(17)16(3)6-10(11,12)13/h18H,4-6H2,1-3H3,(H2,14,15)
InChIKeyZQMJBFBUCCKECU-UHFFFAOYSA-N
XLogP1.56
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 76920820) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCC(CC)(C(=O)N(C)CC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ZQMJBFBUCCKECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-4-9(5-2,7(14)15-18)8(17)16(3)6-10(11,12)13/h18H,4-6H2,1-3H3,(H2,14,15).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 269.27 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76920820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).