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

C11H20F3N3O2 — CID 77073196

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C11H20F3N3O2/c1-4-10(5-2,8(15)16-19)9(18)17(3)7-6-11(12,13)14/h19H,4-7H2,1-3H3,(H2,15,16)
InChIKeyKSINYLDVZCWHQD-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.95
Rot. Bonds6

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

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide (PubChem CID 77073196) has the molecular formula C11H20F3N3O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
PubChem CID77073196
Molecular FormulaC11H20F3N3O2
Molecular Weight283.29 g/mol
Exact Mass283.15
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C11H20F3N3O2/c1-4-10(5-2,8(15)16-19)9(18)17(3)7-6-11(12,13)14/h19H,4-7H2,1-3H3,(H2,15,16)
InChIKeyKSINYLDVZCWHQD-UHFFFAOYSA-N
XLogP1.95
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.95
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 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide (CID 77073196) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide is CCC(CC)(C(=O)N(C)CCC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide?
The InChIKey is KSINYLDVZCWHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2/c1-4-10(5-2,8(15)16-19)9(18)17(3)7-6-11(12,13)14/h19H,4-7H2,1-3H3,(H2,15,16).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide has a molecular weight of 283.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)butanamide is sourced from PubChem (CID 77073196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).