2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide

C21H13F5N2O4 — CID 163361391

IUPAC2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13F5N2O4/c1-11-8-13(22)3-7-18(11)32-19-9-12(21(24,25)26)2-5-15(19)20(29)27-14-4-6-16(23)17(10-14)28(30)31/h2-10H,1H3,(H,27,29)
InChIKeyZKRJQWBZUKZXPG-UHFFFAOYSA-N
MW452.34 g/mol
LogP6.24
Rot. Bonds5

About 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide

2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide (PubChem CID 163361391) has the molecular formula C21H13F5N2O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
PubChem CID163361391
Molecular FormulaC21H13F5N2O4
Molecular Weight452.34 g/mol
Exact Mass452.08
IUPAC Name2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13F5N2O4/c1-11-8-13(22)3-7-18(11)32-19-9-12(21(24,25)26)2-5-15(19)20(29)27-14-4-6-16(23)17(10-14)28(30)31/h2-10H,1H3,(H,27,29)
InChIKeyZKRJQWBZUKZXPG-UHFFFAOYSA-N
XLogP6.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.24
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'}

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Related Compounds

methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
N-[4-fluoro-3-[2-hydroxy-3-[(2-hydroxyacetyl)amino]propoxy]phenyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 169079458
azane;N-[1-(chloromethyl)-2-oxo-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 175149128
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852
N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
methyl 5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 163361333
methyl 3-[(dimethylamino)methyl]-2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361282
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361418
3-fluoro-N-(4-fluoro-3-nitrophenyl)-5-(trifluoromethyl)benzamide
CID 67040567
N-(4-bromo-3-nitrophenyl)-4-fluoro-2-methylbenzamide
CID 115883996
N-(3-amino-1H-indazol-5-yl)-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361312

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide (CID 163361391) is 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide?
The InChIKey is ZKRJQWBZUKZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O4/c1-11-8-13(22)3-7-18(11)32-19-9-12(21(24,25)26)2-5-15(19)20(29)27-14-4-6-16(23)17(10-14)28(30)31/h2-10H,1H3,(H,27,29).
What are the key properties of 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide?
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide has a molecular weight of 452.34 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 163361391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).