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

C10H16F3N3O2 — CID 76923828

IUPACN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C10H16F3N3O2/c1-2-7(8(14)15-18)9(17)16(6-3-4-6)5-10(11,12)13/h6-7,18H,2-5H2,1H3,(H2,14,15)
InChIKeyUOULHSKTGGFZRA-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.31
Rot. Bonds5

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

N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76923828) has the molecular formula C10H16F3N3O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76923828
Molecular FormulaC10H16F3N3O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C10H16F3N3O2/c1-2-7(8(14)15-18)9(17)16(6-3-4-6)5-10(11,12)13/h6-7,18H,2-5H2,1H3,(H2,14,15)
InChIKeyUOULHSKTGGFZRA-UHFFFAOYSA-N
XLogP1.31
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.31
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)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 76923828) is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is CCC(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO.
What is the InChIKey of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is UOULHSKTGGFZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2/c1-2-7(8(14)15-18)9(17)16(6-3-4-6)5-10(11,12)13/h6-7,18H,2-5H2,1H3,(H2,14,15).
What are the key properties of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 267.25 g/mol, XLogP of 1.31, 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)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76923828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).