3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline

C16H8F6N2 — CID 141484009

IUPAC3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3cn2)c(C(F)(F)F)n1
InChIInChI=1S/C16H8F6N2/c17-15(18,19)13-6-5-11(14(24-13)16(20,21)22)12-7-9-3-1-2-4-10(9)8-23-12/h1-8H
InChIKeyPRCJSMNFMYANJC-UHFFFAOYSA-N
MW342.24 g/mol
LogP5.33
Rot. Bonds1

About 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline

3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline (PubChem CID 141484009) has the molecular formula C16H8F6N2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline
PubChem CID141484009
Molecular FormulaC16H8F6N2
Molecular Weight342.24 g/mol
Exact Mass342.06
IUPAC Name3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3cn2)c(C(F)(F)F)n1
InChIInChI=1S/C16H8F6N2/c17-15(18,19)13-6-5-11(14(24-13)16(20,21)22)12-7-9-3-1-2-4-10(9)8-23-12/h1-8H
InChIKeyPRCJSMNFMYANJC-UHFFFAOYSA-N
XLogP5.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.24
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline (CID 141484009) is 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline is FC(F)(F)c1ccc(-c2cc3ccccc3cn2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline?
The InChIKey is PRCJSMNFMYANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2/c17-15(18,19)13-6-5-11(14(24-13)16(20,21)22)12-7-9-3-1-2-4-10(9)8-23-12/h1-8H.
What are the key properties of 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline?
3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline has a molecular weight of 342.24 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline is sourced from PubChem (CID 141484009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).