4-bromo-2-fluoro-5-methylbenzonitrile

C8H5BrFN — CID 34175419

IUPAC4-bromo-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)cc1Br
InChIInChI=1S/C8H5BrFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
InChIKeyAVBKISZUVMWQIA-UHFFFAOYSA-N
MW214.04 g/mol
LogP2.77
Rot. Bonds

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

4-bromo-2-fluoro-5-methylbenzonitrile (PubChem CID 34175419) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-methylbenzonitrile
PubChem CID34175419
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name4-bromo-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)cc1Br
InChIInChI=1S/C8H5BrFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
InChIKeyAVBKISZUVMWQIA-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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Related Compounds

4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
5-bromo-2-fluoro-4-(methylamino)benzonitrile
CID 157360752
4-bromo-5-ethenyl-2-fluorobenzonitrile
CID 170902724
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-methylbenzonitrile?
The IUPAC name of 4-bromo-2-fluoro-5-methylbenzonitrile (CID 34175419) is 4-bromo-2-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 4-bromo-2-fluoro-5-methylbenzonitrile?
The canonical SMILES for 4-bromo-2-fluoro-5-methylbenzonitrile is Cc1cc(C#N)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-methylbenzonitrile?
The InChIKey is AVBKISZUVMWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3.
What are the key properties of 4-bromo-2-fluoro-5-methylbenzonitrile?
4-bromo-2-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 4-bromo-2-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 34175419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).