2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile

C15H11Br2FN2 — CID 107533315

IUPAC2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(Br)cc1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11Br2FN2/c1-20(9-10-2-5-12(16)6-3-10)13-7-4-11(8-19)14(17)15(13)18/h2-7H,9H2,1H3
InChIKeyYXDILHVKWVNSHC-UHFFFAOYSA-N
MW398.07 g/mol
LogP4.86
Rot. Bonds3

About 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile

2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile (PubChem CID 107533315) has the molecular formula C15H11Br2FN2 and a molecular weight of 398.07 g/mol. Its IUPAC name is 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
PubChem CID107533315
Molecular FormulaC15H11Br2FN2
Molecular Weight398.07 g/mol
Exact Mass395.93
IUPAC Name2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(Br)cc1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11Br2FN2/c1-20(9-10-2-5-12(16)6-3-10)13-7-4-11(8-19)14(17)15(13)18/h2-7H,9H2,1H3
InChIKeyYXDILHVKWVNSHC-UHFFFAOYSA-N
XLogP4.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromophenyl)methyl-methylamino]-2,3-difluorobenzonitrile
CID 107933447
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-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-3-fluoro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 107533663
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile (CID 107533315) is 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile is CN(Cc1ccc(Br)cc1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile?
The InChIKey is YXDILHVKWVNSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2FN2/c1-20(9-10-2-5-12(16)6-3-10)13-7-4-11(8-19)14(17)15(13)18/h2-7H,9H2,1H3.
What are the key properties of 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile?
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile has a molecular weight of 398.07 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).