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

C9H16F3N3O2 — CID 76923607

IUPACN-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)N(CC)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-3-6(7(13)14-17)8(16)15(4-2)5-9(10,11)12/h6,17H,3-5H2,1-2H3,(H2,13,14)
InChIKeyWHEMIQZXKFGXBR-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.17
Rot. Bonds5

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

N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76923607) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76923607
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC NameN-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)N(CC)CC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-3-6(7(13)14-17)8(16)15(4-2)5-9(10,11)12/h6,17H,3-5H2,1-2H3,(H2,13,14)
InChIKeyWHEMIQZXKFGXBR-UHFFFAOYSA-N
XLogP1.17
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.17
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)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 76923607) is N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is CCC(C(=O)N(CC)CC(F)(F)F)C(N)=NO.
What is the InChIKey of N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is WHEMIQZXKFGXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c1-3-6(7(13)14-17)8(16)15(4-2)5-9(10,11)12/h6,17H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
N-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 255.24 g/mol, XLogP of 1.17, 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)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76923607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).