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

C9H16F3N3O2 — CID 77099632

IUPACN-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCCC(NC(=O)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-2-3-6(8(13)15-17)14-7(16)4-5-9(10,11)12/h6,17H,2-5H2,1H3,(H2,13,15)(H,14,16)
InChIKeyVWECCPXTOYGEMX-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.36
Rot. Bonds6

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

N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 77099632) has the molecular formula C9H16F3N3O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID77099632
Molecular FormulaC9H16F3N3O2
Molecular Weight255.24 g/mol
Exact Mass255.12
IUPAC NameN-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCCC(NC(=O)CCC(F)(F)F)C(N)=NO
InChIInChI=1S/C9H16F3N3O2/c1-2-3-6(8(13)15-17)14-7(16)4-5-9(10,11)12/h6,17H,2-5H2,1H3,(H2,13,15)(H,14,16)
InChIKeyVWECCPXTOYGEMX-UHFFFAOYSA-N
XLogP1.36
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.36
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-hydroxyiminopentan-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-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide (CID 77099632) is N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide is CCCC(NC(=O)CCC(F)(F)F)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is VWECCPXTOYGEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2/c1-2-3-6(8(13)15-17)14-7(16)4-5-9(10,11)12/h6,17H,2-5H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 255.24 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 77099632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).