3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide

C16H16BrFN2O — CID 103706462

IUPAC3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H16BrFN2O/c1-20(2)13-6-3-11(4-7-13)10-19-16(21)12-5-8-15(18)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyLSUSBANZKRNFQB-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.58
Rot. Bonds4

About 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide

3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide (PubChem CID 103706462) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
PubChem CID103706462
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H16BrFN2O/c1-20(2)13-6-3-11(4-7-13)10-19-16(21)12-5-8-15(18)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyLSUSBANZKRNFQB-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-fluorobenzamide
CID 103707226
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
3-bromo-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 113244666
4-bromo-3-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 47421954
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
3-bromo-N-[(3-carbamoylphenyl)methyl]-4-fluorobenzamide
CID 103706738
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 9303699
N-[2-(3,4-difluorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 110795396
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 37216605
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxybenzamide
CID 27887990
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide (CID 103706462) is 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide is CN(C)c1ccc(CNC(=O)c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide?
The InChIKey is LSUSBANZKRNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-20(2)13-6-3-11(4-7-13)10-19-16(21)12-5-8-15(18)14(17)9-12/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of 3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide?
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide has a molecular weight of 351.22 g/mol, XLogP of 3.58, 4 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)phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 103706462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).