4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide

C16H12BrF3N2O5 — CID 112807205

IUPAC4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc(OC)c1Br
InChIInChI=1S/C16H12BrF3N2O5/c1-26-12-5-8(6-13(27-2)14(12)17)15(23)21-9-3-4-11(22(24)25)10(7-9)16(18,19)20/h3-7H,1-2H3,(H,21,23)
InChIKeyAPYXOIGDHIZYMF-UHFFFAOYSA-N
MW449.18 g/mol
LogP4.65
Rot. Bonds5

About 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide

4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 112807205) has the molecular formula C16H12BrF3N2O5 and a molecular weight of 449.18 g/mol. Its IUPAC name is 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
PubChem CID112807205
Molecular FormulaC16H12BrF3N2O5
Molecular Weight449.18 g/mol
Exact Mass447.99
IUPAC Name4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc(OC)c1Br
InChIInChI=1S/C16H12BrF3N2O5/c1-26-12-5-8(6-13(27-2)14(12)17)15(23)21-9-3-4-11(22(24)25)10(7-9)16(18,19)20/h3-7H,1-2H3,(H,21,23)
InChIKeyAPYXOIGDHIZYMF-UHFFFAOYSA-N
XLogP4.65
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.18
LogP ≤ 54.65
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

4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
(2R)-3-bromo-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 142684017
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 1309008
4-bromo-N-(3-bromophenyl)-3,5-dimethoxybenzamide
CID 26687629
2-methyl-N-[[4-nitro-3-(trifluoromethyl)phenyl]carbamothioyl]propanamide
CID 154147618
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 17013766

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide (CID 112807205) is 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide is COc1cc(C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc(OC)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is APYXOIGDHIZYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O5/c1-26-12-5-8(6-13(27-2)14(12)17)15(23)21-9-3-4-11(22(24)25)10(7-9)16(18,19)20/h3-7H,1-2H3,(H,21,23).
What are the key properties of 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide?
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 449.18 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 112807205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).