2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H11F4N3 — CID 133422453

IUPAC2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C16H11F4N3/c17-13-3-1-12-9-23(6-5-10(12)7-13)15-11(8-21)2-4-14(22-15)16(18,19)20/h1-4,7H,5-6,9H2
InChIKeyWKYNOTOOOSOVHU-UHFFFAOYSA-N
MW321.28 g/mol
LogP3.67
Rot. Bonds1

About 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133422453) has the molecular formula C16H11F4N3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133422453
Molecular FormulaC16H11F4N3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C16H11F4N3/c17-13-3-1-12-9-23(6-5-10(12)7-13)15-11(8-21)2-4-14(22-15)16(18,19)20/h1-4,7H,5-6,9H2
InChIKeyWKYNOTOOOSOVHU-UHFFFAOYSA-N
XLogP3.67
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133422453) is 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1N1CCc2cc(F)ccc2C1.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is WKYNOTOOOSOVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3/c17-13-3-1-12-9-23(6-5-10(12)7-13)15-11(8-21)2-4-14(22-15)16(18,19)20/h1-4,7H,5-6,9H2.
What are the key properties of 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 321.28 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133422453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).