N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide

C15H10BrF3N2O3 — CID 26864154

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrF3N2O3/c1-8-10(3-2-4-13(8)21(23)24)14(22)20-9-5-6-12(16)11(7-9)15(17,18)19/h2-7H,1H3,(H,20,22)
InChIKeyNNRDYEOZAZSOKZ-UHFFFAOYSA-N
MW403.15 g/mol
LogP4.94
Rot. Bonds3

About N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 26864154) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID26864154
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10BrF3N2O3/c1-8-10(3-2-4-13(8)21(23)24)14(22)20-9-5-6-12(16)11(7-9)15(17,18)19/h2-7H,1H3,(H,20,22)
InChIKeyNNRDYEOZAZSOKZ-UHFFFAOYSA-N
XLogP4.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
CID 82865786
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
CID 103789431
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 1309008
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-iodobenzamide
CID 60630150
N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide (CID 26864154) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is NNRDYEOZAZSOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c1-8-10(3-2-4-13(8)21(23)24)14(22)20-9-5-6-12(16)11(7-9)15(17,18)19/h2-7H,1H3,(H,20,22).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 403.15 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 26864154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).