N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide

C13H14F5N3O2 — CID 17424165

IUPACN-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)NNc1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C13H14F5N3O2/c1-4(2)11(19-5(3)22)13(23)21-20-12-9(17)7(15)6(14)8(16)10(12)18/h4,11,20H,1-3H3,(H,19,22)(H,21,23)
InChIKeyFOWBJDQTJAUNDK-UHFFFAOYSA-N
MW339.26 g/mol
LogP1.99
Rot. Bonds5

About N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide

N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide (PubChem CID 17424165) has the molecular formula C13H14F5N3O2 and a molecular weight of 339.26 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide
PubChem CID17424165
Molecular FormulaC13H14F5N3O2
Molecular Weight339.26 g/mol
Exact Mass339.10
IUPAC NameN-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)NNc1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C13H14F5N3O2/c1-4(2)11(19-5(3)22)13(23)21-20-12-9(17)7(15)6(14)8(16)10(12)18/h4,11,20H,1-3H3,(H,19,22)(H,21,23)
InChIKeyFOWBJDQTJAUNDK-UHFFFAOYSA-N
XLogP1.99
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
(2S)-2-acetamido-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 31138547
N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 8942492
N-[3-methyl-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]butan-2-yl]acetamide
CID 24637576
(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
N-[(2S)-3-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]butan-2-yl]acetamide
CID 9157611
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
2-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbutanamide
CID 79252016
2-acetamido-3-methyl-N-(3-methylbutyl)butanamide
CID 78784334
N-[1-[2-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 17485573
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424
N-(1-acetamido-2-methylpropyl)acetamide
CID 14691990

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide (CID 17424165) is N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide is CC(=O)NC(C(=O)NNc1c(F)c(F)c(F)c(F)c1F)C(C)C.
What is the InChIKey of N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide?
The InChIKey is FOWBJDQTJAUNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N3O2/c1-4(2)11(19-5(3)22)13(23)21-20-12-9(17)7(15)6(14)8(16)10(12)18/h4,11,20H,1-3H3,(H,19,22)(H,21,23).
What are the key properties of N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide?
N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide has a molecular weight of 339.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]butan-2-yl]acetamide is sourced from PubChem (CID 17424165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).