N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide

C13H17FN2O4 — CID 79380403

IUPACN-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
SMILESCCN(CC(C)(C)O)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-4-15(8-13(2,3)18)12(17)9-5-6-10(14)11(7-9)16(19)20/h5-7,18H,4,8H2,1-3H3
InChIKeyUDAVMUHVHRMJTC-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.97
Rot. Bonds5

About N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide

N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide (PubChem CID 79380403) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
PubChem CID79380403
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
SMILESCCN(CC(C)(C)O)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17FN2O4/c1-4-15(8-13(2,3)18)12(17)9-5-6-10(14)11(7-9)16(19)20/h5-7,18H,4,8H2,1-3H3
InChIKeyUDAVMUHVHRMJTC-UHFFFAOYSA-N
XLogP1.97
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
N-ethyl-3-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-4-nitrobenzamide
CID 79378491
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-(methylsulfanylmethyl)benzamide
CID 111596727
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide (CID 79380403) is N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide is CCN(CC(C)(C)O)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide?
The InChIKey is UDAVMUHVHRMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-4-15(8-13(2,3)18)12(17)9-5-6-10(14)11(7-9)16(19)20/h5-7,18H,4,8H2,1-3H3.
What are the key properties of N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide?
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide has a molecular weight of 284.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 79380403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).