3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide

C16H16BrFN2O — CID 55713089

IUPAC3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide
SMILESCc1cc(NC(=O)c2cc(F)cc(Br)c2)ccc1N(C)C
InChIInChI=1S/C16H16BrFN2O/c1-10-6-14(4-5-15(10)20(2)3)19-16(21)11-7-12(17)9-13(18)8-11/h4-9H,1-3H3,(H,19,21)
InChIKeyOUJBHWODFWAWRN-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.21
Rot. Bonds3

About 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide

3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide (PubChem CID 55713089) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide
PubChem CID55713089
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide
SMILESCc1cc(NC(=O)c2cc(F)cc(Br)c2)ccc1N(C)C
InChIInChI=1S/C16H16BrFN2O/c1-10-6-14(4-5-15(10)20(2)3)19-16(21)11-7-12(17)9-13(18)8-11/h4-9H,1-3H3,(H,19,21)
InChIKeyOUJBHWODFWAWRN-UHFFFAOYSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(3-bromo-4-methylphenyl)-5-fluorobenzamide
CID 63529818
N-(5-acetamido-2-methylphenyl)-3-bromo-5-fluorobenzamide
CID 46474246
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-5-fluorobenzamide
CID 55706623
N-(4-bromo-3-methylphenyl)-3-fluoro-5-methylbenzamide
CID 113244608
N-(4-amino-3-methylphenyl)-3,5-dibromobenzamide
CID 107971017
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
CID 86990495
3-bromo-N-(3-chloro-4-hydroxyphenyl)-5-fluorobenzamide
CID 63935702
3-bromo-5-fluoro-N-(5-fluoro-2-methylphenyl)benzamide
CID 46489276
3-bromo-N-(3-fluoro-5-methylphenyl)-5-methylbenzamide
CID 113460801
3-bromo-5-fluoro-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 61221441
3,5-dibromo-N-(3,5-difluorophenyl)benzamide
CID 107980035
N-(4-bromo-3-fluorophenyl)-3-fluoro-5-methylbenzamide
CID 112695627

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide (CID 55713089) is 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide is Cc1cc(NC(=O)c2cc(F)cc(Br)c2)ccc1N(C)C.
What is the InChIKey of 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide?
The InChIKey is OUJBHWODFWAWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-10-6-14(4-5-15(10)20(2)3)19-16(21)11-7-12(17)9-13(18)8-11/h4-9H,1-3H3,(H,19,21).
What are the key properties of 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide?
3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide has a molecular weight of 351.22 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide is sourced from PubChem (CID 55713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).