N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide

C8H14F3N3O2 — CID 76987478

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

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

N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide (PubChem CID 76987478) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide
PubChem CID76987478
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide
SMILESCC(CC(N)=NO)N(C)C(=O)CC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-5(3-6(12)13-16)14(2)7(15)4-8(9,10)11/h5,16H,3-4H2,1-2H3,(H2,12,13)
InChIKeyQALHBQPJCPIPGU-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-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide (CID 76987478) is N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide is CC(CC(N)=NO)N(C)C(=O)CC(F)(F)F.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide?
The InChIKey is QALHBQPJCPIPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-5(3-6(12)13-16)14(2)7(15)4-8(9,10)11/h5,16H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide 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-(4-amino-4-hydroxyiminobutan-2-yl)-3,3,3-trifluoro-N-methylpropanamide is sourced from PubChem (CID 76987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).