4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide

C21H11F6N3O6 — CID 176915777

IUPAC4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C21H11F6N3O6/c22-20(23,24)12-7-13(9-15(8-12)30(34)35)28-19(31)11-1-4-16(5-2-11)36-18-6-3-14(29(32)33)10-17(18)21(25,26)27/h1-10H,(H,28,31)
InChIKeySYBFPELULRSOOM-UHFFFAOYSA-N
MW515.32 g/mol
LogP6.59
Rot. Bonds6

About 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide

4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 176915777) has the molecular formula C21H11F6N3O6 and a molecular weight of 515.32 g/mol. Its IUPAC name is 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
PubChem CID176915777
Molecular FormulaC21H11F6N3O6
Molecular Weight515.32 g/mol
Exact Mass515.06
IUPAC Name4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C21H11F6N3O6/c22-20(23,24)12-7-13(9-15(8-12)30(34)35)28-19(31)11-1-4-16(5-2-11)36-18-6-3-14(29(32)33)10-17(18)21(25,26)27/h1-10H,(H,28,31)
InChIKeySYBFPELULRSOOM-UHFFFAOYSA-N
XLogP6.59
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.32
LogP ≤ 56.59
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

N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121273672
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide (CID 176915777) is 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SYBFPELULRSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N3O6/c22-20(23,24)12-7-13(9-15(8-12)30(34)35)28-19(31)11-1-4-16(5-2-11)36-18-6-3-14(29(32)33)10-17(18)21(25,26)27/h1-10H,(H,28,31).
What are the key properties of 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide?
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 515.32 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 176915777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).