3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide

C16H16BrFN2O — CID 43726850

IUPAC3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C16H16BrFN2O/c1-10-3-4-11(16(21)19-2)8-15(10)20-9-12-7-13(17)5-6-14(12)18/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyZHCJCTDJOHFFBH-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.87
Rot. Bonds4

About 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide

3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide (PubChem CID 43726850) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
PubChem CID43726850
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C16H16BrFN2O/c1-10-3-4-11(16(21)19-2)8-15(10)20-9-12-7-13(17)5-6-14(12)18/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyZHCJCTDJOHFFBH-UHFFFAOYSA-N
XLogP3.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432295
3-[(5-bromo-2-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 43744162
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-[(2-hydroxy-5-methylphenyl)methylamino]-N,4-dimethylbenzamide
CID 63324723
3-[(5-bromothiophen-2-yl)methylamino]-N,4-dimethylbenzamide
CID 43726901
3-[(3-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008607
3-[(2-chloro-6-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432293
3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008844
3-(2,2-dimethylpropylamino)-N,4-dimethylbenzamide
CID 61325560
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
N,4-dimethyl-3-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 43726884
4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide
CID 81287721

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide (CID 43726850) is 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(NCc2cc(Br)ccc2F)c1.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide?
The InChIKey is ZHCJCTDJOHFFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-10-3-4-11(16(21)19-2)8-15(10)20-9-12-7-13(17)5-6-14(12)18/h3-8,20H,9H2,1-2H3,(H,19,21).
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide?
3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide has a molecular weight of 351.22 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide is sourced from PubChem (CID 43726850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).