2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone

C18H12F3NO — CID 141395565

IUPAC2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone
SMILESCc1ccc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ncc2c1
InChIInChI=1S/C18H12F3NO/c1-11-2-3-14-9-16(22-10-15(14)8-11)12-4-6-13(7-5-12)17(23)18(19,20)21/h2-10H,1H3
InChIKeyARPYLRMTBRCDGU-UHFFFAOYSA-N
MW315.29 g/mol
LogP4.96
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone

2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone (PubChem CID 141395565) has the molecular formula C18H12F3NO and a molecular weight of 315.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone
PubChem CID141395565
Molecular FormulaC18H12F3NO
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone
SMILESCc1ccc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ncc2c1
InChIInChI=1S/C18H12F3NO/c1-11-2-3-14-9-16(22-10-15(14)8-11)12-4-6-13(7-5-12)17(23)18(19,20)21/h2-10H,1H3
InChIKeyARPYLRMTBRCDGU-UHFFFAOYSA-N
XLogP4.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone (CID 141395565) is 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone is Cc1ccc2cc(-c3ccc(C(=O)C(F)(F)F)cc3)ncc2c1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone?
The InChIKey is ARPYLRMTBRCDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO/c1-11-2-3-14-9-16(22-10-15(14)8-11)12-4-6-13(7-5-12)17(23)18(19,20)21/h2-10H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone?
2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone has a molecular weight of 315.29 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone is sourced from PubChem (CID 141395565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).