3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide

C16H12BrFN2O — CID 106544611

IUPAC3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C16H12BrFN2O/c1-20(10-12-5-2-4-11(8-12)9-19)16(21)13-6-3-7-14(17)15(13)18/h2-8H,10H2,1H3
InChIKeyPPVKCYJFLRQNIS-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.73
Rot. Bonds3

About 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide

3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide (PubChem CID 106544611) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide
PubChem CID106544611
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)c1cccc(Br)c1F
InChIInChI=1S/C16H12BrFN2O/c1-20(10-12-5-2-4-11(8-12)9-19)16(21)13-6-3-7-14(17)15(13)18/h2-8H,10H2,1H3
InChIKeyPPVKCYJFLRQNIS-UHFFFAOYSA-N
XLogP3.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-cyanophenyl)methyl]-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103829715
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-4-hydroxy-N,2-dimethylbenzamide
CID 103863635
3-bromo-2-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 106547679
5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 61104833
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
N-[(3-cyanophenyl)methyl]-N-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81238313
N-[(3-cyanophenyl)methyl]-3-hydroxy-N-methylbenzamide
CID 62968287
N-[(3-cyanophenyl)methyl]-N-methyl-3-sulfanylbenzamide
CID 107028981
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide (CID 106544611) is 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide is CN(Cc1cccc(C#N)c1)C(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is PPVKCYJFLRQNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-20(10-12-5-2-4-11(8-12)9-19)16(21)13-6-3-7-14(17)15(13)18/h2-8H,10H2,1H3.
What are the key properties of 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide?
3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 347.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-cyanophenyl)methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 106544611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).