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

C12H20F3N3O2 — CID 76921221

IUPACN-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C12H20F3N3O2/c1-3-11(4-2,9(16)17-20)10(19)18(8-5-6-8)7-12(13,14)15/h8,20H,3-7H2,1-2H3,(H2,16,17)
InChIKeyYVWFNBLWTBKQGP-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.09
Rot. Bonds6

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

N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76921221) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76921221
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC NameN-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO
InChIInChI=1S/C12H20F3N3O2/c1-3-11(4-2,9(16)17-20)10(19)18(8-5-6-8)7-12(13,14)15/h8,20H,3-7H2,1-2H3,(H2,16,17)
InChIKeyYVWFNBLWTBKQGP-UHFFFAOYSA-N
XLogP2.09
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.09
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-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 76921221) is N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is CCC(CC)(C(=O)N(CC(F)(F)F)C1CC1)C(N)=NO.
What is the InChIKey of N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YVWFNBLWTBKQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-3-11(4-2,9(16)17-20)10(19)18(8-5-6-8)7-12(13,14)15/h8,20H,3-7H2,1-2H3,(H2,16,17).
What are the key properties of N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 295.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76921221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).