2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile

C16H14BrFN2 — CID 114880995

IUPAC2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccccc1F)N(C)c1cccc(Br)c1C#N
InChIInChI=1S/C16H14BrFN2/c1-11(12-6-3-4-8-15(12)18)20(2)16-9-5-7-14(17)13(16)10-19/h3-9,11H,1-2H3
InChIKeyYRIUQOATPYRZPX-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.66
Rot. Bonds3

About 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile

2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile (PubChem CID 114880995) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
PubChem CID114880995
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1ccccc1F)N(C)c1cccc(Br)c1C#N
InChIInChI=1S/C16H14BrFN2/c1-11(12-6-3-4-8-15(12)18)20(2)16-9-5-7-14(17)13(16)10-19/h3-9,11H,1-2H3
InChIKeyYRIUQOATPYRZPX-UHFFFAOYSA-N
XLogP4.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 107533639
2-chloro-6-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63510170
2-bromo-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 114881311
3-N-[1-(2-fluorophenyl)ethyl]-3-N,2-dimethylbenzene-1,3-diamine
CID 63062748
2-[1-(2-fluorophenyl)ethyl-methylamino]-3-methylbenzonitrile
CID 107106853
(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78938511
2-chloro-6-[1-(2-fluorophenyl)ethyl-methylamino]benzaldehyde
CID 63536816
2-fluoro-6-propan-2-ylbenzonitrile
CID 59589078
2-fluoro-6-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 115765243
2-fluoro-6-[methyl(4-methylpentan-2-yl)amino]benzonitrile
CID 78958831
2-fluoro-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112551369
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile (CID 114880995) is 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile is CC(c1ccccc1F)N(C)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
The InChIKey is YRIUQOATPYRZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-11(12-6-3-4-8-15(12)18)20(2)16-9-5-7-14(17)13(16)10-19/h3-9,11H,1-2H3.
What are the key properties of 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile?
2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile has a molecular weight of 333.20 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 114880995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).