N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide

C21H14F3N3O6 — CID 176915775

IUPACN-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14F3N3O6/c1-12-10-16(33-19-9-6-15(27(31)32)11-17(19)21(22,23)24)7-8-18(12)25-20(28)13-2-4-14(5-3-13)26(29)30/h2-11H,1H3,(H,25,28)
InChIKeyLMNFTNVNWSCPDQ-UHFFFAOYSA-N
MW461.35 g/mol
LogP5.87
Rot. Bonds6

About N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide

N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide (PubChem CID 176915775) has the molecular formula C21H14F3N3O6 and a molecular weight of 461.35 g/mol. Its IUPAC name is N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
PubChem CID176915775
Molecular FormulaC21H14F3N3O6
Molecular Weight461.35 g/mol
Exact Mass461.08
IUPAC NameN-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
SMILESCc1cc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14F3N3O6/c1-12-10-16(33-19-9-6-15(27(31)32)11-17(19)21(22,23)24)7-8-18(12)25-20(28)13-2-4-14(5-3-13)26(29)30/h2-11H,1H3,(H,25,28)
InChIKeyLMNFTNVNWSCPDQ-UHFFFAOYSA-N
XLogP5.87
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-(2-methyl-4-nitrophenyl)-4-phenylmethoxybenzamide
CID 2916153
N-(2-methylphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47073931
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626
1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
CID 20750494

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide (CID 176915775) is N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide is Cc1cc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide?
The InChIKey is LMNFTNVNWSCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O6/c1-12-10-16(33-19-9-6-15(27(31)32)11-17(19)21(22,23)24)7-8-18(12)25-20(28)13-2-4-14(5-3-13)26(29)30/h2-11H,1H3,(H,25,28).
What are the key properties of N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide?
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide has a molecular weight of 461.35 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 176915775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).