6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile

C19H12F8N2O — CID 156859231

IUPAC6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESN#Cc1cc(F)cc2c1N(c1ccc(C(F)(F)F)c(F)c1C(O)C(F)(F)F)CCC2
InChIInChI=1S/C19H12F8N2O/c20-11-6-9-2-1-5-29(16(9)10(7-11)8-28)13-4-3-12(18(22,23)24)15(21)14(13)17(30)19(25,26)27/h3-4,6-7,17,30H,1-2,5H2
InChIKeyHLJNOBQXAURGPG-UHFFFAOYSA-N
MW436.30 g/mol
LogP5.54
Rot. Bonds2

About 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile

6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile (PubChem CID 156859231) has the molecular formula C19H12F8N2O and a molecular weight of 436.30 g/mol. Its IUPAC name is 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile
PubChem CID156859231
Molecular FormulaC19H12F8N2O
Molecular Weight436.30 g/mol
Exact Mass436.08
IUPAC Name6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESN#Cc1cc(F)cc2c1N(c1ccc(C(F)(F)F)c(F)c1C(O)C(F)(F)F)CCC2
InChIInChI=1S/C19H12F8N2O/c20-11-6-9-2-1-5-29(16(9)10(7-11)8-28)13-4-3-12(18(22,23)24)15(21)14(13)17(30)19(25,26)27/h3-4,6-7,17,30H,1-2,5H2
InChIKeyHLJNOBQXAURGPG-UHFFFAOYSA-N
XLogP5.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile?
The IUPAC name of 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile (CID 156859231) is 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile.
What is the SMILES notation for 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile?
The canonical SMILES for 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile is N#Cc1cc(F)cc2c1N(c1ccc(C(F)(F)F)c(F)c1C(O)C(F)(F)F)CCC2.
What is the InChIKey of 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile?
The InChIKey is HLJNOBQXAURGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F8N2O/c20-11-6-9-2-1-5-29(16(9)10(7-11)8-28)13-4-3-12(18(22,23)24)15(21)14(13)17(30)19(25,26)27/h3-4,6-7,17,30H,1-2,5H2.
What are the key properties of 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile?
6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile has a molecular weight of 436.30 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[3-fluoro-2-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-8-carbonitrile is sourced from PubChem (CID 156859231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).