2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile

C14H11BrFN3 — CID 107533248

IUPAC2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cccnc1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H11BrFN3/c1-19(9-10-3-2-6-18-8-10)12-5-4-11(7-17)13(15)14(12)16/h2-6,8H,9H2,1H3
InChIKeyIYHVYBGUPJFMFN-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile

2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile (PubChem CID 107533248) has the molecular formula C14H11BrFN3 and a molecular weight of 320.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
PubChem CID107533248
Molecular FormulaC14H11BrFN3
Molecular Weight320.17 g/mol
Exact Mass319.01
IUPAC Name2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cccnc1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H11BrFN3/c1-19(9-10-3-2-6-18-8-10)12-5-4-11(7-17)13(15)14(12)16/h2-6,8H,9H2,1H3
InChIKeyIYHVYBGUPJFMFN-UHFFFAOYSA-N
XLogP3.49
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533312
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 78911103
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
CID 107533169
2-[methyl(pyridin-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965968
4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
CID 107933447
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-amino-5-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 113323849
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile (CID 107533248) is 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile is CN(Cc1cccnc1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile?
The InChIKey is IYHVYBGUPJFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3/c1-19(9-10-3-2-6-18-8-10)12-5-4-11(7-17)13(15)14(12)16/h2-6,8H,9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile has a molecular weight of 320.17 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 107533248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).