3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide

C16H16BrFN2O — CID 86990495

IUPAC3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
SMILESCN(C)Cc1cccc(NC(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C16H16BrFN2O/c1-20(2)10-11-4-3-5-15(6-11)19-16(21)12-7-13(17)9-14(18)8-12/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyQFRGLSPBNINKRS-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.90
Rot. Bonds4

About 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide

3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide (PubChem CID 86990495) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
PubChem CID86990495
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
SMILESCN(C)Cc1cccc(NC(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C16H16BrFN2O/c1-20(2)10-11-4-3-5-15(6-11)19-16(21)12-7-13(17)9-14(18)8-12/h3-9H,10H2,1-2H3,(H,19,21)
InChIKeyQFRGLSPBNINKRS-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide
CID 104852189
3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide
CID 43601129
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-5-fluorobenzamide
CID 55706623
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
methyl 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoate
CID 54326665
N-(3-bromophenyl)-3,5-difluorobenzamide
CID 3660841
N-[3-[(dimethylamino)methyl]phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 86932107
3-bromo-N-[3-(hydroxymethyl)phenyl]-5-methylbenzamide
CID 104852214
3-bromo-N-[4-(dimethylamino)-3-methylphenyl]-5-fluorobenzamide
CID 55713089
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
3-bromo-N-(3-bromo-4-methylphenyl)-5-fluorobenzamide
CID 63529818

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide (CID 86990495) is 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide is CN(C)Cc1cccc(NC(=O)c2cc(F)cc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide?
The InChIKey is QFRGLSPBNINKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-20(2)10-11-4-3-5-15(6-11)19-16(21)12-7-13(17)9-14(18)8-12/h3-9H,10H2,1-2H3,(H,19,21).
What are the key properties of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide?
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide has a molecular weight of 351.22 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide is sourced from PubChem (CID 86990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).