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

C7H12F3N3O2 — CID 76924896

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H12F3N3O2/c1-2-4(5(11)13-15)6(14)12-3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyFCRZGWZKSZEKNU-UHFFFAOYSA-N
MW227.19 g/mol
LogP0.44
Rot. Bonds4

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

2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 76924896) has the molecular formula C7H12F3N3O2 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID76924896
Molecular FormulaC7H12F3N3O2
Molecular Weight227.19 g/mol
Exact Mass227.09
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C(=O)NCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H12F3N3O2/c1-2-4(5(11)13-15)6(14)12-3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyFCRZGWZKSZEKNU-UHFFFAOYSA-N
XLogP0.44
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 50.44
H-Bond Donors ≤ 53
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-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide (CID 76924896) is 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is CCC(C(=O)NCC(F)(F)F)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is FCRZGWZKSZEKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2/c1-2-4(5(11)13-15)6(14)12-3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 227.19 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 76924896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).