N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide

C7H12F3N3O2 — CID 77099630

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(NC(=O)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H12F3N3O2/c1-4(6(11)13-15)12-5(14)2-3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyLRZYMBFCGUQQQH-UHFFFAOYSA-N
MW227.19 g/mol
LogP0.58
Rot. Bonds4

About N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide

N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 77099630) has the molecular formula C7H12F3N3O2 and a molecular weight of 227.19 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID77099630
Molecular FormulaC7H12F3N3O2
Molecular Weight227.19 g/mol
Exact Mass227.09
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(NC(=O)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C7H12F3N3O2/c1-4(6(11)13-15)12-5(14)2-3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyLRZYMBFCGUQQQH-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
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'}

Analyze N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide (CID 77099630) is N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide is CC(NC(=O)CCC(F)(F)F)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is LRZYMBFCGUQQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2/c1-4(6(11)13-15)12-5(14)2-3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 227.19 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 77099630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).