N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide

C12H14F3N3O3 — CID 76987520

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H14F3N3O3/c1-5(3-8(16)17-21)18(2)12(20)6-4-7(13)10(15)11(19)9(6)14/h4-5,19,21H,3H2,1-2H3,(H2,16,17)
InChIKeyTYWNCLDLVAKFGR-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.41
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide (PubChem CID 76987520) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
PubChem CID76987520
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H14F3N3O3/c1-5(3-8(16)17-21)18(2)12(20)6-4-7(13)10(15)11(19)9(6)14/h4-5,19,21H,3H2,1-2H3,(H2,16,17)
InChIKeyTYWNCLDLVAKFGR-UHFFFAOYSA-N
XLogP1.41
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 76934546
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,4-dibromo-N-methylbenzamide
CID 107940566
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,4-dimethylthiophene-3-carboxamide
CID 79808249
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
CID 76987839
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(3-amino-3-hydroxyiminopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 76948281
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 77113489
1-(4-amino-4-hydroxyiminobutan-2-yl)-3-(2,4-difluorophenyl)-1-methylurea
CID 76987456
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 77072544
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-(dimethylamino)-N-methylbenzamide
CID 76987732
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 76987759

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide (CID 76987520) is N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide is CC(CC(N)=NO)N(C)C(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
The InChIKey is TYWNCLDLVAKFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-5(3-8(16)17-21)18(2)12(20)6-4-7(13)10(15)11(19)9(6)14/h4-5,19,21H,3H2,1-2H3,(H2,16,17).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide has a molecular weight of 305.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide is sourced from PubChem (CID 76987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).