1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline

C17H9F6N — CID 102459112

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1cc(-c2nccc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-14-4-2-1-3-10(14)5-6-24-15/h1-9H
InChIKeyOSGBWKXOYUWYNB-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.94
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline

1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline (PubChem CID 102459112) has the molecular formula C17H9F6N and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
PubChem CID102459112
Molecular FormulaC17H9F6N
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1cc(-c2nccc3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-14-4-2-1-3-10(14)5-6-24-15/h1-9H
InChIKeyOSGBWKXOYUWYNB-UHFFFAOYSA-N
XLogP5.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline (CID 102459112) is 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline is FC(F)(F)c1cc(-c2nccc3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is OSGBWKXOYUWYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-14-4-2-1-3-10(14)5-6-24-15/h1-9H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 341.25 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 102459112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).