4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile

C16H12BrFN2 — CID 146108544

IUPAC4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCc3ccc(Br)cc3C2)c(F)c1
InChIInChI=1S/C16H12BrFN2/c17-14-3-2-12-5-6-20(10-13(12)8-14)16-4-1-11(9-19)7-15(16)18/h1-4,7-8H,5-6,10H2
InChIKeyWNYGUIAIGWZSED-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.02
Rot. Bonds1

About 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile

4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile (PubChem CID 146108544) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
PubChem CID146108544
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCc3ccc(Br)cc3C2)c(F)c1
InChIInChI=1S/C16H12BrFN2/c17-14-3-2-12-5-6-20(10-13(12)8-14)16-4-1-11(9-19)7-15(16)18/h1-4,7-8H,5-6,10H2
InChIKeyWNYGUIAIGWZSED-UHFFFAOYSA-N
XLogP4.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile (CID 146108544) is 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile is N#Cc1ccc(N2CCc3ccc(Br)cc3C2)c(F)c1.
What is the InChIKey of 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile?
The InChIKey is WNYGUIAIGWZSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-14-3-2-12-5-6-20(10-13(12)8-14)16-4-1-11(9-19)7-15(16)18/h1-4,7-8H,5-6,10H2.
What are the key properties of 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile?
4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile has a molecular weight of 331.19 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 146108544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).