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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Related Compounds

3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
CID 136530374
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorobenzonitrile
CID 64577336
CID 89059815
CID 89059815
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
5-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 113238331
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzonitrile
CID 82993708

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).