4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane

C9H6BrFN2 — CID 159531778

IUPAC4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
SMILESC.N#Cc1cc(C#N)c(Br)cc1F
InChIInChI=1S/C8H2BrFN2.CH4/c9-7-2-8(10)6(4-12)1-5(7)3-11;/h1-2H;1H4
InChIKeyMDBXOOTYPTYSKZ-UHFFFAOYSA-N
MW241.06 g/mol
LogP2.97
Rot. Bonds

About 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane

4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane (PubChem CID 159531778) has the molecular formula C9H6BrFN2 and a molecular weight of 241.06 g/mol. Its IUPAC name is 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane.

Molecular Properties

Compound Name4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
PubChem CID159531778
Molecular FormulaC9H6BrFN2
Molecular Weight241.06 g/mol
Exact Mass239.97
IUPAC Name4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
SMILESC.N#Cc1cc(C#N)c(Br)cc1F
InChIInChI=1S/C8H2BrFN2.CH4/c9-7-2-8(10)6(4-12)1-5(7)3-11;/h1-2H;1H4
InChIKeyMDBXOOTYPTYSKZ-UHFFFAOYSA-N
XLogP2.97
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.06
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 53415061
5-bromo-2-fluoro-4-hydroxybenzonitrile
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4-bromo-5-ethenyl-2-fluorobenzonitrile
CID 170902724
2,4,5-tribromobenzonitrile
CID 119003034
5-bromo-2-fluoro-4-(methylamino)benzonitrile
CID 157360752
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
CID 171014396
5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
CID 177183901
2,4-dibromo-5-methylbenzonitrile
CID 12580552
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane?
The IUPAC name of 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane (CID 159531778) is 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane.
What is the SMILES notation for 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane?
The canonical SMILES for 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane is C.N#Cc1cc(C#N)c(Br)cc1F.
What is the InChIKey of 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane?
The InChIKey is MDBXOOTYPTYSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrFN2.CH4/c9-7-2-8(10)6(4-12)1-5(7)3-11;/h1-2H;1H4.
What are the key properties of 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane?
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane has a molecular weight of 241.06 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane is sourced from PubChem (CID 159531778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).