N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide

C7H12F3N3O2 — CID 76934668

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

About N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide (PubChem CID 76934668) has the molecular formula C7H12F3N3O2 and a molecular weight of 227.19 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide
PubChem CID76934668
Molecular FormulaC7H12F3N3O2
Molecular Weight227.19 g/mol
Exact Mass227.09
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide
SMILESCC(CC(N)=NO)NC(=O)CC(F)(F)F
InChIInChI=1S/C7H12F3N3O2/c1-4(2-5(11)13-15)12-6(14)3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14)
InChIKeyRSMIVBFTEHLDON-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide (CID 76934668) is N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide is CC(CC(N)=NO)NC(=O)CC(F)(F)F.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide?
The InChIKey is RSMIVBFTEHLDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O2/c1-4(2-5(11)13-15)12-6(14)3-7(8,9)10/h4,15H,2-3H2,1H3,(H2,11,13)(H,12,14).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide 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-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 76934668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).