5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile

C18H14Br2FN3O — CID 162241536

IUPAC5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(Br)ccc1F.N#Cc1cc(Br)ccc1N1CCOCC1
InChIInChI=1S/C11H11BrN2O.C7H3BrFN/c12-10-1-2-11(9(7-10)8-13)14-3-5-15-6-4-14;8-6-1-2-7(9)5(3-6)4-10/h1-2,7H,3-6H2;1-3H
InChIKeyZWTRJCOGRLXXCF-UHFFFAOYSA-N
MW467.14 g/mol
LogP4.62
Rot. Bonds1

About 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile

5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile (PubChem CID 162241536) has the molecular formula C18H14Br2FN3O and a molecular weight of 467.14 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
PubChem CID162241536
Molecular FormulaC18H14Br2FN3O
Molecular Weight467.14 g/mol
Exact Mass464.95
IUPAC Name5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(Br)ccc1F.N#Cc1cc(Br)ccc1N1CCOCC1
InChIInChI=1S/C11H11BrN2O.C7H3BrFN/c12-10-1-2-11(9(7-10)8-13)14-3-5-15-6-4-14;8-6-1-2-7(9)5(3-6)4-10/h1-2,7H,3-6H2;1-3H
InChIKeyZWTRJCOGRLXXCF-UHFFFAOYSA-N
XLogP4.62
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.14
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile?
The IUPAC name of 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile (CID 162241536) is 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile?
The canonical SMILES for 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile is N#Cc1cc(Br)ccc1F.N#Cc1cc(Br)ccc1N1CCOCC1.
What is the InChIKey of 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile?
The InChIKey is ZWTRJCOGRLXXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O.C7H3BrFN/c12-10-1-2-11(9(7-10)8-13)14-3-5-15-6-4-14;8-6-1-2-7(9)5(3-6)4-10/h1-2,7H,3-6H2;1-3H.
What are the key properties of 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile?
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile has a molecular weight of 467.14 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 162241536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).