isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone

C17H10F3NO — CID 45271747

IUPACisoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)c1nccc2ccccc12
InChIInChI=1S/C17H10F3NO/c18-17(19,20)14-8-4-3-7-13(14)16(22)15-12-6-2-1-5-11(12)9-10-21-15/h1-10H
InChIKeyRRZJIUJSKAPZBF-UHFFFAOYSA-N
MW301.27 g/mol
LogP4.48
Rot. Bonds2

About isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone

isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 45271747) has the molecular formula C17H10F3NO and a molecular weight of 301.27 g/mol. Its IUPAC name is isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
PubChem CID45271747
Molecular FormulaC17H10F3NO
Molecular Weight301.27 g/mol
Exact Mass301.07
IUPAC Nameisoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)c1nccc2ccccc12
InChIInChI=1S/C17H10F3NO/c18-17(19,20)14-8-4-3-7-13(14)16(22)15-12-6-2-1-5-11(12)9-10-21-15/h1-10H
InChIKeyRRZJIUJSKAPZBF-UHFFFAOYSA-N
XLogP4.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone (CID 45271747) is isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)c1nccc2ccccc12.
What is the InChIKey of isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is RRZJIUJSKAPZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO/c18-17(19,20)14-8-4-3-7-13(14)16(22)15-12-6-2-1-5-11(12)9-10-21-15/h1-10H.
What are the key properties of isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone?
isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 301.27 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 45271747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).