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

C18H10ClF4N3 — CID 156859007

IUPAC1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESN#Cc1cc(F)cc2c1N(c1ccc(C(F)(F)F)c(Cl)c1C#N)CCC2
InChIInChI=1S/C18H10ClF4N3/c19-16-13(9-25)15(4-3-14(16)18(21,22)23)26-5-1-2-10-6-12(20)7-11(8-24)17(10)26/h3-4,6-7H,1-2,5H2
InChIKeyMCGLKQUFNIOOIT-UHFFFAOYSA-N
MW379.74 g/mol
LogP5.33
Rot. Bonds1

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

1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile (PubChem CID 156859007) has the molecular formula C18H10ClF4N3 and a molecular weight of 379.74 g/mol. Its IUPAC name is 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
PubChem CID156859007
Molecular FormulaC18H10ClF4N3
Molecular Weight379.74 g/mol
Exact Mass379.05
IUPAC Name1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESN#Cc1cc(F)cc2c1N(c1ccc(C(F)(F)F)c(Cl)c1C#N)CCC2
InChIInChI=1S/C18H10ClF4N3/c19-16-13(9-25)15(4-3-14(16)18(21,22)23)26-5-1-2-10-6-12(20)7-11(8-24)17(10)26/h3-4,6-7H,1-2,5H2
InChIKeyMCGLKQUFNIOOIT-UHFFFAOYSA-N
XLogP5.33
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.74
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[Bis(2,2,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile
CID 11232795
2-Chloro-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
CID 11990159
2-Chloro-3-methyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzonitrile
CID 11990164
2-chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 59454788
4-[4-(3-Chloro-4-cyanophenyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 60290967
2-Chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]benzonitrile
CID 69674254
2-Chloro-4-[2-[2-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-3-methylbenzonitrile
CID 71056870
2-Chloro-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 71187637
4-[Bis(1,2,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile
CID 88001110
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
CID 88585386
2,3,6-trifluoro-4-(2-phenyl-3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 134169801
4-[Bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile
CID 143110998

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The IUPAC name of 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile (CID 156859007) is 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile.
What is the SMILES notation for 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The canonical SMILES for 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile is N#Cc1cc(F)cc2c1N(c1ccc(C(F)(F)F)c(Cl)c1C#N)CCC2.
What is the InChIKey of 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The InChIKey is MCGLKQUFNIOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3/c19-16-13(9-25)15(4-3-14(16)18(21,22)23)26-5-1-2-10-6-12(20)7-11(8-24)17(10)26/h3-4,6-7H,1-2,5H2.
What are the key properties of 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile has a molecular weight of 379.74 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-cyano-4-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile is sourced from PubChem (CID 156859007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).