5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline

C18H14F3NO — CID 71178034

IUPAC5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline
SMILESCc1ccc2c(Oc3cccc(C(F)(F)F)c3)nccc2c1C
InChIInChI=1S/C18H14F3NO/c1-11-6-7-16-15(12(11)2)8-9-22-17(16)23-14-5-3-4-13(10-14)18(19,20)21/h3-10H,1-2H3
InChIKeyTUMVOATUIIAZQE-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.66
Rot. Bonds2

About 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline

5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline (PubChem CID 71178034) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline.

Molecular Properties

Compound Name5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline
PubChem CID71178034
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline
SMILESCc1ccc2c(Oc3cccc(C(F)(F)F)c3)nccc2c1C
InChIInChI=1S/C18H14F3NO/c1-11-6-7-16-15(12(11)2)8-9-22-17(16)23-14-5-3-4-13(10-14)18(19,20)21/h3-10H,1-2H3
InChIKeyTUMVOATUIIAZQE-UHFFFAOYSA-N
XLogP5.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-4-[3-(trifluoromethyl)phenoxy]thieno[2,3-d]pyrimidine
CID 20963306
3,5-difluoro-4-methyl-2-phenoxy-6-[3-(trifluoromethyl)phenoxy]pyridine
CID 57090864
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 151866789
1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
CID 8540644
5-methoxy-4-[3-(trifluoromethyl)phenoxy]-1H-pyrimidin-6-one
CID 103241247
3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboxylate
CID 6930221
N,2,5-trimethyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874515
N'-hydroxy-3-[3-(trifluoromethyl)phenoxy]pyrazine-2-carboximidamide
CID 135983232
N-(4-methyl-2-pyridinyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 15614422
[4,6-dimethyl-2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanol
CID 61255509
[5,6-dimethyl-3-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]methanamine
CID 61096219

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline?
The IUPAC name of 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline (CID 71178034) is 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline.
What is the SMILES notation for 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline?
The canonical SMILES for 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline is Cc1ccc2c(Oc3cccc(C(F)(F)F)c3)nccc2c1C.
What is the InChIKey of 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline?
The InChIKey is TUMVOATUIIAZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-11-6-7-16-15(12(11)2)8-9-22-17(16)23-14-5-3-4-13(10-14)18(19,20)21/h3-10H,1-2H3.
What are the key properties of 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline?
5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline has a molecular weight of 317.31 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-[3-(trifluoromethyl)phenoxy]isoquinoline is sourced from PubChem (CID 71178034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).