N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide

C11H12F3N3O2 — CID 77056022

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide
SMILESCC(CC(N)=NO)NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H12F3N3O2/c1-5(2-9(15)17-19)16-11(18)10-7(13)3-6(12)4-8(10)14/h3-5,19H,2H2,1H3,(H2,15,17)(H,16,18)
InChIKeyVNUNUWUPUGLAGP-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.36
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide (PubChem CID 77056022) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide
PubChem CID77056022
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide
SMILESCC(CC(N)=NO)NC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H12F3N3O2/c1-5(2-9(15)17-19)16-11(18)10-7(13)3-6(12)4-8(10)14/h3-5,19H,2H2,1H3,(H2,15,17)(H,16,18)
InChIKeyVNUNUWUPUGLAGP-UHFFFAOYSA-N
XLogP1.36
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.36
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

2,4,6-trifluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 65100571
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 76934546
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dihydroxybenzamide
CID 107725624
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 107965162
N-(2-amino-2-hydroxyiminoethyl)-2,4,6-trifluoro-N-propan-2-ylbenzamide
CID 77056038
N-(4-amino-4-hydroxyiminobutan-2-yl)propanamide
CID 76934536
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,6-difluorobenzamide
CID 62094599
N-(4-amino-4-hydroxyiminobutan-2-yl)furan-2-carboxamide
CID 76934841
(2S)-5-amino-5-oxo-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101287
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-methylthiophene-2-carboxamide
CID 76934806
3-[(2,5-difluorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934796
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dimethylbenzamide
CID 76934608

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide (CID 77056022) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide is CC(CC(N)=NO)NC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide?
The InChIKey is VNUNUWUPUGLAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-5(2-9(15)17-19)16-11(18)10-7(13)3-6(12)4-8(10)14/h3-5,19H,2H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,6-trifluorobenzamide has a molecular weight of 275.23 g/mol, XLogP of 1.36, 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)-2,4,6-trifluorobenzamide is sourced from PubChem (CID 77056022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).