4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide

C16H12BrF3N2O3 — CID 146622032

IUPAC4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CBr)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrF3N2O3/c1-9-2-5-12(7-14(9)22(24)25)21-15(23)10-3-4-11(8-17)13(6-10)16(18,19)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyKVWGJVKETMONGF-UHFFFAOYSA-N
MW417.18 g/mol
LogP5.07
Rot. Bonds4

About 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide

4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide (PubChem CID 146622032) has the molecular formula C16H12BrF3N2O3 and a molecular weight of 417.18 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
PubChem CID146622032
Molecular FormulaC16H12BrF3N2O3
Molecular Weight417.18 g/mol
Exact Mass416.00
IUPAC Name4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CBr)c(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrF3N2O3/c1-9-2-5-12(7-14(9)22(24)25)21-15(23)10-3-4-11(8-17)13(6-10)16(18,19)20/h2-7H,8H2,1H3,(H,21,23)
InChIKeyKVWGJVKETMONGF-UHFFFAOYSA-N
XLogP5.07
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.18
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methyl-3-nitrobenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl acetate
CID 67361230
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide (CID 146622032) is 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CBr)c(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide?
The InChIKey is KVWGJVKETMONGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3/c1-9-2-5-12(7-14(9)22(24)25)21-15(23)10-3-4-11(8-17)13(6-10)16(18,19)20/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide?
4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 417.18 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146622032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).