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

C11H18F3N3O2 — CID 76923869

IUPACN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C11H18F3N3O2/c1-6(2)8(9(15)16-19)10(18)17(7-3-4-7)5-11(12,13)14/h6-8,19H,3-5H2,1-2H3,(H2,15,16)
InChIKeyHRELMZNKZYZPBW-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.56
Rot. Bonds5

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

N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76923869) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76923869
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)C(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C11H18F3N3O2/c1-6(2)8(9(15)16-19)10(18)17(7-3-4-7)5-11(12,13)14/h6-8,19H,3-5H2,1-2H3,(H2,15,16)
InChIKeyHRELMZNKZYZPBW-UHFFFAOYSA-N
XLogP1.56
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
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 N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 76923869) is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO.
What is the InChIKey of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is HRELMZNKZYZPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-6(2)8(9(15)16-19)10(18)17(7-3-4-7)5-11(12,13)14/h6-8,19H,3-5H2,1-2H3,(H2,15,16).
What are the key properties of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 281.28 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 N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76923869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).