4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile

C17H12Br2F2N2 — CID 159254709

IUPAC4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile
SMILESCc1c(Br)ccc(C#N)c1F.Cc1cc(C#N)c(F)c(C)c1Br
InChIInChI=1S/C9H7BrFN.C8H5BrFN/c1-5-3-7(4-12)9(11)6(2)8(5)10;1-5-7(9)3-2-6(4-11)8(5)10/h3H,1-2H3;2-3H,1H3
InChIKeyKVSZMOKKTYWLSP-UHFFFAOYSA-N
MW442.10 g/mol
LogP5.85
Rot. Bonds

About 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile

4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile (PubChem CID 159254709) has the molecular formula C17H12Br2F2N2 and a molecular weight of 442.10 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile
PubChem CID159254709
Molecular FormulaC17H12Br2F2N2
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile
SMILESCc1c(Br)ccc(C#N)c1F.Cc1cc(C#N)c(F)c(C)c1Br
InChIInChI=1S/C9H7BrFN.C8H5BrFN/c1-5-3-7(4-12)9(11)6(2)8(5)10;1-5-7(9)3-2-6(4-11)8(5)10/h3H,1-2H3;2-3H,1H3
InChIKeyKVSZMOKKTYWLSP-UHFFFAOYSA-N
XLogP5.85
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.10
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2-fluoro-3,5-dimethylbenzonitrile
CID 156889855
4-amino-3-bromo-2-fluoro-5-methylbenzonitrile
CID 14621074
3-amino-4-bromo-2-fluorobenzonitrile
CID 162341586
2-amino-5-bromo-3-fluoro-4-methylbenzonitrile
CID 107367816
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-(3-bromo-2-methylanilino)-2,3-difluorobenzonitrile
CID 107934305
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile
CID 170557800
4-acetyl-2-fluoro-3-methylbenzonitrile
CID 131525272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile (CID 159254709) is 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile is Cc1c(Br)ccc(C#N)c1F.Cc1cc(C#N)c(F)c(C)c1Br.
What is the InChIKey of 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile?
The InChIKey is KVSZMOKKTYWLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN.C8H5BrFN/c1-5-3-7(4-12)9(11)6(2)8(5)10;1-5-7(9)3-2-6(4-11)8(5)10/h3H,1-2H3;2-3H,1H3.
What are the key properties of 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile?
4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile has a molecular weight of 442.10 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3,5-dimethylbenzonitrile;4-bromo-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 159254709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).