4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile

C15H12BrFN2 — CID 79709844

IUPAC4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(F)cc(Br)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12BrFN2/c1-19(15-4-2-11(9-18)3-5-15)10-12-6-13(16)8-14(17)7-12/h2-8H,10H2,1H3
InChIKeyCFKRLRYSRLOECQ-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.10
Rot. Bonds3

About 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile

4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile (PubChem CID 79709844) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
PubChem CID79709844
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
SMILESCN(Cc1cc(F)cc(Br)c1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12BrFN2/c1-19(15-4-2-11(9-18)3-5-15)10-12-6-13(16)8-14(17)7-12/h2-8H,10H2,1H3
InChIKeyCFKRLRYSRLOECQ-UHFFFAOYSA-N
XLogP4.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79700948
4-[(2,5-difluorophenyl)methyl-methylamino]benzonitrile
CID 62981738
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857
4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
CID 106530433
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
3-bromo-5-fluorobenzonitrile;(3-bromo-5-fluorophenyl)methanamine
CID 157132448
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
CID 79706917
3-[(3-fluoro-5-nitrophenyl)methyl-methylamino]benzonitrile
CID 115980579
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876735
1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
CID 79706654

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile (CID 79709844) is 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile is CN(Cc1cc(F)cc(Br)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile?
The InChIKey is CFKRLRYSRLOECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-19(15-4-2-11(9-18)3-5-15)10-12-6-13(16)8-14(17)7-12/h2-8H,10H2,1H3.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile?
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 79709844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).