2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile

C15H9BrFN3 — CID 107532974

IUPAC2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
SMILESCN(c1ccccc1C#N)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H9BrFN3/c1-20(12-5-3-2-4-10(12)8-18)13-7-6-11(9-19)14(16)15(13)17/h2-7H,1H3
InChIKeyFJKPPTXQWAJRDT-UHFFFAOYSA-N
MW330.16 g/mol
LogP4.10
Rot. Bonds2

About 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile

2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile (PubChem CID 107532974) has the molecular formula C15H9BrFN3 and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
PubChem CID107532974
Molecular FormulaC15H9BrFN3
Molecular Weight330.16 g/mol
Exact Mass329.00
IUPAC Name2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
SMILESCN(c1ccccc1C#N)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H9BrFN3/c1-20(12-5-3-2-4-10(12)8-18)13-7-6-11(9-19)14(16)15(13)17/h2-7H,1H3
InChIKeyFJKPPTXQWAJRDT-UHFFFAOYSA-N
XLogP4.10
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 107533639
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533312
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
CID 107533563
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile (CID 107532974) is 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile is CN(c1ccccc1C#N)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile?
The InChIKey is FJKPPTXQWAJRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3/c1-20(12-5-3-2-4-10(12)8-18)13-7-6-11(9-19)14(16)15(13)17/h2-7H,1H3.
What are the key properties of 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile?
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile has a molecular weight of 330.16 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107532974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).