2-fluoro-4-isoquinolin-4-ylbenzonitrile

C16H9FN2 — CID 135293580

IUPAC2-fluoro-4-isoquinolin-4-ylbenzonitrile
SMILESN#Cc1ccc(-c2cncc3ccccc23)cc1F
InChIInChI=1S/C16H9FN2/c17-16-7-11(5-6-12(16)8-18)15-10-19-9-13-3-1-2-4-14(13)15/h1-7,9-10H
InChIKeyWDZMOZUFFUVBQI-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.91
Rot. Bonds1

About 2-fluoro-4-isoquinolin-4-ylbenzonitrile

2-fluoro-4-isoquinolin-4-ylbenzonitrile (PubChem CID 135293580) has the molecular formula C16H9FN2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-fluoro-4-isoquinolin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-isoquinolin-4-ylbenzonitrile
PubChem CID135293580
Molecular FormulaC16H9FN2
Molecular Weight248.26 g/mol
Exact Mass248.07
IUPAC Name2-fluoro-4-isoquinolin-4-ylbenzonitrile
SMILESN#Cc1ccc(-c2cncc3ccccc23)cc1F
InChIInChI=1S/C16H9FN2/c17-16-7-11(5-6-12(16)8-18)15-10-19-9-13-3-1-2-4-14(13)15/h1-7,9-10H
InChIKeyWDZMOZUFFUVBQI-UHFFFAOYSA-N
XLogP3.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-isoquinolin-4-ylbenzonitrile?
The IUPAC name of 2-fluoro-4-isoquinolin-4-ylbenzonitrile (CID 135293580) is 2-fluoro-4-isoquinolin-4-ylbenzonitrile.
What is the SMILES notation for 2-fluoro-4-isoquinolin-4-ylbenzonitrile?
The canonical SMILES for 2-fluoro-4-isoquinolin-4-ylbenzonitrile is N#Cc1ccc(-c2cncc3ccccc23)cc1F.
What is the InChIKey of 2-fluoro-4-isoquinolin-4-ylbenzonitrile?
The InChIKey is WDZMOZUFFUVBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2/c17-16-7-11(5-6-12(16)8-18)15-10-19-9-13-3-1-2-4-14(13)15/h1-7,9-10H.
What are the key properties of 2-fluoro-4-isoquinolin-4-ylbenzonitrile?
2-fluoro-4-isoquinolin-4-ylbenzonitrile has a molecular weight of 248.26 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isoquinolin-4-ylbenzonitrile is sourced from PubChem (CID 135293580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).