3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline

C16H9F5N2 — CID 11174725

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline
SMILESFC(F)(F)C(F)(F)c1cc2ccccc2c(-c2cccnc2)n1
InChIInChI=1S/C16H9F5N2/c17-15(18,16(19,20)21)13-8-10-4-1-2-6-12(10)14(23-13)11-5-3-7-22-9-11/h1-9H
InChIKeyXNTABVIOWFXEMF-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.95
Rot. Bonds2

About 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline

3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline (PubChem CID 11174725) has the molecular formula C16H9F5N2 and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline
PubChem CID11174725
Molecular FormulaC16H9F5N2
Molecular Weight324.25 g/mol
Exact Mass324.07
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline
SMILESFC(F)(F)C(F)(F)c1cc2ccccc2c(-c2cccnc2)n1
InChIInChI=1S/C16H9F5N2/c17-15(18,16(19,20)21)13-8-10-4-1-2-6-12(10)14(23-13)11-5-3-7-22-9-11/h1-9H
InChIKeyXNTABVIOWFXEMF-UHFFFAOYSA-N
XLogP4.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Azatadine
CID 19861
Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
1,7-Phenanthroline
CID 67473
2,3'-Bipyridine
CID 11389
3-Methylquinoline
CID 11926
4,7-Phenanthroline
CID 67472
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Phenanthridine
CID 9189
3-Methylisoquinoline
CID 14306
2,4'-Bipyridine
CID 68488
(Isobutyl)quinoline
CID 74005

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline (CID 11174725) is 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline is FC(F)(F)C(F)(F)c1cc2ccccc2c(-c2cccnc2)n1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline?
The InChIKey is XNTABVIOWFXEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2/c17-15(18,16(19,20)21)13-8-10-4-1-2-6-12(10)14(23-13)11-5-3-7-22-9-11/h1-9H.
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline?
3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline has a molecular weight of 324.25 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-1-pyridin-3-ylisoquinoline is sourced from PubChem (CID 11174725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).