N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide

C8H14F3N3O2 — CID 77099509

IUPACN-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide
SMILESCC(C(N)=NO)N(C)C(=O)CCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-5(7(12)13-16)14(2)6(15)3-4-8(9,10)11/h5,16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyOEDLIELELYLFOT-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.92
Rot. Bonds4

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

N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide (PubChem CID 77099509) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide
PubChem CID77099509
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC NameN-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide
SMILESCC(C(N)=NO)N(C)C(=O)CCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-5(7(12)13-16)14(2)6(15)3-4-8(9,10)11/h5,16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyOEDLIELELYLFOT-UHFFFAOYSA-N
XLogP0.92
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.92
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 N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide (CID 77099509) is N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide is CC(C(N)=NO)N(C)C(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide?
The InChIKey is OEDLIELELYLFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-5(7(12)13-16)14(2)6(15)3-4-8(9,10)11/h5,16H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide?
N-(1-amino-1-hydroxyiminopropan-2-yl)-4,4,4-trifluoro-N-methylbutanamide has a molecular weight of 241.21 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 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-trifluoro-N-methylbutanamide is sourced from PubChem (CID 77099509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).