2-bromo-4-fluoro-5-methylbenzonitrile

C8H5BrFN — CID 26985255

IUPAC2-bromo-4-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Br)cc1F
InChIInChI=1S/C8H5BrFN/c1-5-2-6(4-11)7(9)3-8(5)10/h2-3H,1H3
InChIKeyGFLYZSZBOYNJRI-UHFFFAOYSA-N
MW214.04 g/mol
LogP2.77
Rot. Bonds

About 2-bromo-4-fluoro-5-methylbenzonitrile

2-bromo-4-fluoro-5-methylbenzonitrile (PubChem CID 26985255) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-methylbenzonitrile
PubChem CID26985255
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name2-bromo-4-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Br)cc1F
InChIInChI=1S/C8H5BrFN/c1-5-2-6(4-11)7(9)3-8(5)10/h2-3H,1H3
InChIKeyGFLYZSZBOYNJRI-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-methylbenzonitrile?
The IUPAC name of 2-bromo-4-fluoro-5-methylbenzonitrile (CID 26985255) is 2-bromo-4-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 2-bromo-4-fluoro-5-methylbenzonitrile?
The canonical SMILES for 2-bromo-4-fluoro-5-methylbenzonitrile is Cc1cc(C#N)c(Br)cc1F.
What is the InChIKey of 2-bromo-4-fluoro-5-methylbenzonitrile?
The InChIKey is GFLYZSZBOYNJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c1-5-2-6(4-11)7(9)3-8(5)10/h2-3H,1H3.
What are the key properties of 2-bromo-4-fluoro-5-methylbenzonitrile?
2-bromo-4-fluoro-5-methylbenzonitrile has a molecular weight of 214.04 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 26985255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).