N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide

C12H14F3N3O2 — CID 79754946

IUPACN-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
SMILESCCCC(NC(=O)c1ccc(F)c(F)c1F)C(N)=NO
InChIInChI=1S/C12H14F3N3O2/c1-2-3-8(11(16)18-20)17-12(19)6-4-5-7(13)10(15)9(6)14/h4-5,8,20H,2-3H2,1H3,(H2,16,18)(H,17,19)
InChIKeyXLCFYEUFPDAXOV-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.75
Rot. Bonds5

About N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide

N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide (PubChem CID 79754946) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
PubChem CID79754946
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide
SMILESCCCC(NC(=O)c1ccc(F)c(F)c1F)C(N)=NO
InChIInChI=1S/C12H14F3N3O2/c1-2-3-8(11(16)18-20)17-12(19)6-4-5-7(13)10(15)9(6)14/h4-5,8,20H,2-3H2,1H3,(H2,16,18)(H,17,19)
InChIKeyXLCFYEUFPDAXOV-UHFFFAOYSA-N
XLogP1.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-(1-amino-1-hydroxyiminopentan-2-yl)-2-fluoro-6-methoxybenzamide
CID 77069364
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]-4-oxo-1H-pyridine-3-carboxamide
CID 114039230
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
CID 62509807
N-(1-aminopentan-3-yl)-2,3,4-trifluorobenzamide
CID 79749483
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]-3,5-dihydroxybenzamide
CID 107705570
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]pyridazine-4-carboxamide
CID 113439447
N-(1-amino-1-hydroxyiminopentan-2-yl)thiadiazole-5-carboxamide
CID 77060505
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
CID 61120893
methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate
CID 531428

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide (CID 79754946) is N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide is CCCC(NC(=O)c1ccc(F)c(F)c1F)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide?
The InChIKey is XLCFYEUFPDAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-2-3-8(11(16)18-20)17-12(19)6-4-5-7(13)10(15)9(6)14/h4-5,8,20H,2-3H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide?
N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide has a molecular weight of 289.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-2-yl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 79754946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).