bis(3-bromobenzonitrile);ethane;fluoromethane

C17H17Br2FN2 — CID 157166008

IUPACbis(3-bromobenzonitrile);ethane;fluoromethane
SMILESCC.CF.N#Cc1cccc(Br)c1.N#Cc1cccc(Br)c1
InChIInChI=1S/2C7H4BrN.C2H6.CH3F/c2*8-7-3-1-2-6(4-7)5-9;2*1-2/h2*1-4H;1-2H3;1H3
InChIKeyAMXNZXIOHQXBSP-UHFFFAOYSA-N
MW428.14 g/mol
LogP6.25
Rot. Bonds

About bis(3-bromobenzonitrile);ethane;fluoromethane

bis(3-bromobenzonitrile);ethane;fluoromethane (PubChem CID 157166008) has the molecular formula C17H17Br2FN2 and a molecular weight of 428.14 g/mol. Its IUPAC name is bis(3-bromobenzonitrile);ethane;fluoromethane.

Molecular Properties

Compound Namebis(3-bromobenzonitrile);ethane;fluoromethane
PubChem CID157166008
Molecular FormulaC17H17Br2FN2
Molecular Weight428.14 g/mol
Exact Mass425.97
IUPAC Namebis(3-bromobenzonitrile);ethane;fluoromethane
SMILESCC.CF.N#Cc1cccc(Br)c1.N#Cc1cccc(Br)c1
InChIInChI=1S/2C7H4BrN.C2H6.CH3F/c2*8-7-3-1-2-6(4-7)5-9;2*1-2/h2*1-4H;1-2H3;1H3
InChIKeyAMXNZXIOHQXBSP-UHFFFAOYSA-N
XLogP6.25
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.14
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(3-bromobenzonitrile);ethane;fluoromethane?
The IUPAC name of bis(3-bromobenzonitrile);ethane;fluoromethane (CID 157166008) is bis(3-bromobenzonitrile);ethane;fluoromethane.
What is the SMILES notation for bis(3-bromobenzonitrile);ethane;fluoromethane?
The canonical SMILES for bis(3-bromobenzonitrile);ethane;fluoromethane is CC.CF.N#Cc1cccc(Br)c1.N#Cc1cccc(Br)c1.
What is the InChIKey of bis(3-bromobenzonitrile);ethane;fluoromethane?
The InChIKey is AMXNZXIOHQXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4BrN.C2H6.CH3F/c2*8-7-3-1-2-6(4-7)5-9;2*1-2/h2*1-4H;1-2H3;1H3.
What are the key properties of bis(3-bromobenzonitrile);ethane;fluoromethane?
bis(3-bromobenzonitrile);ethane;fluoromethane has a molecular weight of 428.14 g/mol, XLogP of 6.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-bromobenzonitrile);ethane;fluoromethane is sourced from PubChem (CID 157166008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).