2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide

C17H15F3N2O5 — CID 110313641

IUPAC2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide
SMILESCOc1cccc(C(O)CN(C)C(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)c1
InChIInChI=1S/C17H15F3N2O5/c1-21(8-13(23)9-4-3-5-10(6-9)27-2)17(24)11-7-12(22(25)26)15(19)16(20)14(11)18/h3-7,13,23H,8H2,1-2H3
InChIKeyGLGVEDGWURBLSC-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.83
Rot. Bonds6

About 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide

2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide (PubChem CID 110313641) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide
PubChem CID110313641
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide
SMILESCOc1cccc(C(O)CN(C)C(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)c1
InChIInChI=1S/C17H15F3N2O5/c1-21(8-13(23)9-4-3-5-10(6-9)27-2)17(24)11-7-12(22(25)26)15(19)16(20)14(11)18/h3-7,13,23H,8H2,1-2H3
InChIKeyGLGVEDGWURBLSC-UHFFFAOYSA-N
XLogP2.83
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-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-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylbenzenesulfonamide
CID 110291005
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
5-(furan-2-yl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 110308725
N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
CID 110312851
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-4-methoxy-N-methyl-3-methylsulfonylbenzamide
CID 110629557
2-cyclopropyl-2-(4-fluorophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 110629573
2-[azetidin-3-yl(methyl)amino]-1-(3-methoxyphenyl)ethanol
CID 81133808
4-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbenzenesulfonamide
CID 110291014
1-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]-3-methoxypropan-2-ol
CID 79006411
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
1-[2-[ethylsulfamoyl(methyl)amino]-1-hydroxyethyl]-3-methoxybenzene
CID 110629589

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide (CID 110313641) is 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide is COc1cccc(C(O)CN(C)C(=O)c2cc([N+](=O)[O-])c(F)c(F)c2F)c1.
What is the InChIKey of 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide?
The InChIKey is GLGVEDGWURBLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c1-21(8-13(23)9-4-3-5-10(6-9)27-2)17(24)11-7-12(22(25)26)15(19)16(20)14(11)18/h3-7,13,23H,8H2,1-2H3.
What are the key properties of 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide?
2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide has a molecular weight of 384.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 110313641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).