8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline

C17H12F3NO — CID 163359867

IUPAC8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline
SMILESCOc1cccc2cc(-c3cccc(C(F)(F)F)c3)ncc12
InChIInChI=1S/C17H12F3NO/c1-22-16-7-3-4-11-9-15(21-10-14(11)16)12-5-2-6-13(8-12)17(18,19)20/h2-10H,1H3
InChIKeyYIRMFHQHFITEAG-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.93
Rot. Bonds2

About 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline

8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline (PubChem CID 163359867) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline
PubChem CID163359867
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline
SMILESCOc1cccc2cc(-c3cccc(C(F)(F)F)c3)ncc12
InChIInChI=1S/C17H12F3NO/c1-22-16-7-3-4-11-9-15(21-10-14(11)16)12-5-2-6-13(8-12)17(18,19)20/h2-10H,1H3
InChIKeyYIRMFHQHFITEAG-UHFFFAOYSA-N
XLogP4.93
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
3-(2-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 155555120
2-(4-fluorophenyl)-5-methoxy-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 11725302
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
5-[3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 20567072
5-methyl-4-phenyl-2-[3-(trifluoromethyl)phenyl]pyridine
CID 168821693
4-methoxy-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]pyridazine
CID 19959667
3-chloro-8-methoxyisoquinoline
CID 14589577
1-methoxy-3-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 119024630
3-methoxy-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134627212
5-methoxy-7-methyl-3-[3-(trifluoromethyl)phenyl]cinnoline
CID 23086712
methyl 8-methoxyisoquinoline-3-carboxylate
CID 66940406

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline (CID 163359867) is 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline is COc1cccc2cc(-c3cccc(C(F)(F)F)c3)ncc12.
What is the InChIKey of 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is YIRMFHQHFITEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c1-22-16-7-3-4-11-9-15(21-10-14(11)16)12-5-2-6-13(8-12)17(18,19)20/h2-10H,1H3.
What are the key properties of 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline?
8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 303.28 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[3-(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 163359867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).