N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide

C8H14F3N3O2 — CID 77099510

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(CC(N)=NO)NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-5(4-6(12)14-16)13-7(15)2-3-8(9,10)11/h5,16H,2-4H2,1H3,(H2,12,14)(H,13,15)
InChIKeyAGEGCJZGVJNAAO-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.97
Rot. Bonds5

About N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 77099510) 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)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID77099510
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(CC(N)=NO)NC(=O)CCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-5(4-6(12)14-16)13-7(15)2-3-8(9,10)11/h5,16H,2-4H2,1H3,(H2,12,14)(H,13,15)
InChIKeyAGEGCJZGVJNAAO-UHFFFAOYSA-N
XLogP0.97
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.97
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)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide (CID 77099510) is N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide is CC(CC(N)=NO)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is AGEGCJZGVJNAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-5(4-6(12)14-16)13-7(15)2-3-8(9,10)11/h5,16H,2-4H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 241.21 g/mol, XLogP of 0.97, 5 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)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 77099510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).