5-bromo-2-fluoro-4-(methylamino)benzonitrile

C8H6BrFN2 — CID 157360752

IUPAC5-bromo-2-fluoro-4-(methylamino)benzonitrile
SMILESCNc1cc(F)c(C#N)cc1Br
InChIInChI=1S/C8H6BrFN2/c1-12-8-3-7(10)5(4-11)2-6(8)9/h2-3,12H,1H3
InChIKeyBIPMUWOOHWPXNP-UHFFFAOYSA-N
MW229.05 g/mol
LogP2.50
Rot. Bonds1

About 5-bromo-2-fluoro-4-(methylamino)benzonitrile

5-bromo-2-fluoro-4-(methylamino)benzonitrile (PubChem CID 157360752) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-(methylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-(methylamino)benzonitrile
PubChem CID157360752
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name5-bromo-2-fluoro-4-(methylamino)benzonitrile
SMILESCNc1cc(F)c(C#N)cc1Br
InChIInChI=1S/C8H6BrFN2/c1-12-8-3-7(10)5(4-11)2-6(8)9/h2-3,12H,1H3
InChIKeyBIPMUWOOHWPXNP-UHFFFAOYSA-N
XLogP2.50
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 118846547
4-bromo-2-fluoro-5-methylbenzonitrile
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5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
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5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
4-amino-2-bromo-5-(methylamino)benzonitrile
CID 66685238
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
CID 171014396
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
N-(4-bromo-2-cyano-5-fluorophenyl)-2-cyanoacetamide
CID 168523196
4-bromo-2-(methylamino)benzonitrile
CID 24903089
5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
CID 177183901
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-(methylamino)benzonitrile?
The IUPAC name of 5-bromo-2-fluoro-4-(methylamino)benzonitrile (CID 157360752) is 5-bromo-2-fluoro-4-(methylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-fluoro-4-(methylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-fluoro-4-(methylamino)benzonitrile is CNc1cc(F)c(C#N)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-(methylamino)benzonitrile?
The InChIKey is BIPMUWOOHWPXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c1-12-8-3-7(10)5(4-11)2-6(8)9/h2-3,12H,1H3.
What are the key properties of 5-bromo-2-fluoro-4-(methylamino)benzonitrile?
5-bromo-2-fluoro-4-(methylamino)benzonitrile has a molecular weight of 229.05 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-(methylamino)benzonitrile is sourced from PubChem (CID 157360752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).