2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile

C13H16BrFN2O — CID 106186009

IUPAC2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile
SMILESCC(C)(O)C(C)(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H16BrFN2O/c1-12(2,13(3,4)18)17-9-6-5-8(7-16)10(14)11(9)15/h5-6,17-18H,1-4H3
InChIKeyKNQZVMCMAODMIC-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.42
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile

2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile (PubChem CID 106186009) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile
PubChem CID106186009
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile
SMILESCC(C)(O)C(C)(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H16BrFN2O/c1-12(2,13(3,4)18)17-9-6-5-8(7-16)10(14)11(9)15/h5-6,17-18H,1-4H3
InChIKeyKNQZVMCMAODMIC-UHFFFAOYSA-N
XLogP3.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile (CID 106186009) is 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile is CC(C)(O)C(C)(C)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile?
The InChIKey is KNQZVMCMAODMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-12(2,13(3,4)18)17-9-6-5-8(7-16)10(14)11(9)15/h5-6,17-18H,1-4H3.
What are the key properties of 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile?
2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile has a molecular weight of 315.19 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 106186009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).