N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

C13H16F3N3O2 — CID 76935917

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(CC(N)=NO)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c1-8(6-11(17)19-21)18-12(20)7-9-2-4-10(5-3-9)13(14,15)16/h2-5,8,21H,6-7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyASZUSXFLQAUSMK-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.89
Rot. Bonds5

About N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 76935917) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID76935917
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(CC(N)=NO)NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3N3O2/c1-8(6-11(17)19-21)18-12(20)7-9-2-4-10(5-3-9)13(14,15)16/h2-5,8,21H,6-7H2,1H3,(H2,17,19)(H,18,20)
InChIKeyASZUSXFLQAUSMK-UHFFFAOYSA-N
XLogP1.89
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.89
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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Related Compounds

N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114310617
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909242
N-(1-amino-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65191111
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(4-fluorophenyl)acetamide
CID 55033721
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
2-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetamide
CID 51315384
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
N-(1-bromo-4-methylpentan-3-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 106355026
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
N-(2-amino-2-sulfanylideneethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114372
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide (CID 76935917) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide is CC(CC(N)=NO)NC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ASZUSXFLQAUSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8(6-11(17)19-21)18-12(20)7-9-2-4-10(5-3-9)13(14,15)16/h2-5,8,21H,6-7H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 303.28 g/mol, XLogP of 1.89, 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)-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 76935917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).