2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile

C13H16BrFN2O — CID 106171685

IUPAC2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
SMILESCCC(C)(CCO)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H16BrFN2O/c1-3-13(2,6-7-18)17-10-5-4-9(8-16)11(14)12(10)15/h4-5,17-18H,3,6-7H2,1-2H3
InChIKeyDQDGQXOCSKCCGH-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.42
Rot. Bonds5

About 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile

2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile (PubChem CID 106171685) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
PubChem CID106171685
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile
SMILESCCC(C)(CCO)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H16BrFN2O/c1-3-13(2,6-7-18)17-10-5-4-9(8-16)11(14)12(10)15/h4-5,17-18H,3,6-7H2,1-2H3
InChIKeyDQDGQXOCSKCCGH-UHFFFAOYSA-N
XLogP3.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile (CID 106171685) is 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile is CCC(C)(CCO)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
The InChIKey is DQDGQXOCSKCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-3-13(2,6-7-18)17-10-5-4-9(8-16)11(14)12(10)15/h4-5,17-18H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile?
2-bromo-3-fluoro-4-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile has a molecular weight of 315.19 g/mol, XLogP of 3.42, 5 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-[(1-hydroxy-3-methylpentan-3-yl)amino]benzonitrile is sourced from PubChem (CID 106171685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).