2,8-Bis(trifluoromethyl)-2'-(2-pyridyl)-4-quinolineacetonitrile - CAS 83012-12-8

Name: 2,8-Bis(trifluoromethyl)-2'-(2-pyridyl)-4-quinolineacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB036952
Product Name:	2,8-Bis(trifluoromethyl)-2'-(2-pyridyl)-4-quinolineacetonitrile
CAS:	83012-12-8
Synonyms:	2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridin-2-ylacetonitrile

Technical Data

IUPAC Name:	2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyridin-2-ylacetonitrile
Description:	2,8-Bis(trifluoromethyl)-2'-(2-pyridyl)-4-quinolineacetonitrile (CAS# 83012-12-8 ) is a useful research chemical.
Molecular Weight:	381.27
Molecular Formula:	C18H9F6N3
Canonical SMILES:	C1=CC=NC(=C1)C(C#N)C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F
InChI:	InChI=1S/C18H9F6N3/c19-17(20,21)13-5-3-4-10-11(8-15(18(22,23)24)27-16(10)13)12(9-25)14-6-1-2-7-26-14/h1-8,12H
InChI Key:	WCAXLPSKVMAJSQ-UHFFFAOYSA-N
Boiling Point:	418.5 °C at 760 mmHg
Density:	1.427 g/cm³
LogP:	5.32288

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P310, P321, P330, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2010144102-A1	Pentafluorosulfanyl analogs of mefloquine	20090609
WO-2010144434-A1	Derivatives of mefloquine and associated methods for making and using	20090609
US-2002188129-A1	One pot synthesis of [2, 8-bis (trifluoromethyl)-4- quinolinyl]2-pyridinylmethanone, a mefloquine intermediate	20010202
US-6500955-B1	One pot synthesis of [2,8-Bis (trifluoromethyl)-4-quinolinyl]-2-pyridinylmethanone, a mefloquine intermediate	20010202

Complexity:	566
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	381.07006627
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	381.07006627
Rotatable Bond Count:	2
Topological Polar Surface Area:	49.6 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3