N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide

C15H8Br2F3N3O5 — CID 2169123

IUPACN-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2cc(C(F)(F)F)c(Br)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H8Br2F3N3O5/c1-6-12(22(25)26)2-7(3-13(6)23(27)28)14(24)21-11-4-8(15(18,19)20)9(16)5-10(11)17/h2-5H,1H3,(H,21,24)
InChIKeySDZWAUAAAOENKG-UHFFFAOYSA-N
MW527.05 g/mol
LogP5.61
Rot. Bonds4

About N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide

N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 2169123) has the molecular formula C15H8Br2F3N3O5 and a molecular weight of 527.05 g/mol. Its IUPAC name is N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID2169123
Molecular FormulaC15H8Br2F3N3O5
Molecular Weight527.05 g/mol
Exact Mass524.88
IUPAC NameN-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2cc(C(F)(F)F)c(Br)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H8Br2F3N3O5/c1-6-12(22(25)26)2-7(3-13(6)23(27)28)14(24)21-11-4-8(15(18,19)20)9(16)5-10(11)17/h2-5H,1H3,(H,21,24)
InChIKeySDZWAUAAAOENKG-UHFFFAOYSA-N
XLogP5.61
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
N-(4-chloro-2-methylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174941
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-(2-carbamoylphenyl)-4-methyl-3,5-dinitrobenzamide
CID 19174875
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
N-[2-acetamido-4-bromo-5-(trifluoromethyl)phenyl]acetamide
CID 170906918
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
methyl 3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 108744835
4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
CID 108745001

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide (CID 2169123) is N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2cc(C(F)(F)F)c(Br)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is SDZWAUAAAOENKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2F3N3O5/c1-6-12(22(25)26)2-7(3-13(6)23(27)28)14(24)21-11-4-8(15(18,19)20)9(16)5-10(11)17/h2-5H,1H3,(H,21,24).
What are the key properties of N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide?
N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 527.05 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dibromo-5-(trifluoromethyl)phenyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 2169123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).