N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C10H18F3N3O2 — CID 76923609

IUPACN-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCN(CC(F)(F)F)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C10H18F3N3O2/c1-4-16(5-10(11,12)13)9(17)7(6(2)3)8(14)15-18/h6-7,18H,4-5H2,1-3H3,(H2,14,15)
InChIKeyIONLJVBIWZUVGA-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.42
Rot. Bonds5

About N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76923609) has the molecular formula C10H18F3N3O2 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76923609
Molecular FormulaC10H18F3N3O2
Molecular Weight269.27 g/mol
Exact Mass269.14
IUPAC NameN-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCN(CC(F)(F)F)C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C10H18F3N3O2/c1-4-16(5-10(11,12)13)9(17)7(6(2)3)8(14)15-18/h6-7,18H,4-5H2,1-3H3,(H2,14,15)
InChIKeyIONLJVBIWZUVGA-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
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 N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 76923609) is N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCN(CC(F)(F)F)C(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is IONLJVBIWZUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2/c1-4-16(5-10(11,12)13)9(17)7(6(2)3)8(14)15-18/h6-7,18H,4-5H2,1-3H3,(H2,14,15).
What are the key properties of N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 269.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76923609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).