2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile

C10H9BrFN — CID 53403618

IUPAC2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFN/c1-10(2,6-13)8-4-3-7(11)5-9(8)12/h3-5H,1-2H3
InChIKeyWPCTXASXKDFYBT-UHFFFAOYSA-N
MW242.09 g/mol
LogP3.39
Rot. Bonds1

About 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile

2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile (PubChem CID 53403618) has the molecular formula C10H9BrFN and a molecular weight of 242.09 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile
PubChem CID53403618
Molecular FormulaC10H9BrFN
Molecular Weight242.09 g/mol
Exact Mass240.99
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFN/c1-10(2,6-13)8-4-3-7(11)5-9(8)12/h3-5H,1-2H3
InChIKeyWPCTXASXKDFYBT-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile (CID 53403618) is 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile?
The InChIKey is WPCTXASXKDFYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN/c1-10(2,6-13)8-4-3-7(11)5-9(8)12/h3-5H,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile?
2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile has a molecular weight of 242.09 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 53403618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).