2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile

C17H10Cl2F4N2O2S — CID 156859254

IUPAC2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(F)cc(Cl)c32)c1Cl
InChIInChI=1S/C17H10Cl2F4N2O2S/c18-12-7-10(20)6-9-2-1-5-25(16(9)12)13-3-4-14(11(8-24)15(13)19)28(26,27)17(21,22)23/h3-4,6-7H,1-2,5H2
InChIKeyZEQRYOUPMRGYQU-UHFFFAOYSA-N
MW453.24 g/mol
LogP5.38
Rot. Bonds2

About 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile

2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 156859254) has the molecular formula C17H10Cl2F4N2O2S and a molecular weight of 453.24 g/mol. Its IUPAC name is 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
PubChem CID156859254
Molecular FormulaC17H10Cl2F4N2O2S
Molecular Weight453.24 g/mol
Exact Mass451.98
IUPAC Name2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(F)cc(Cl)c32)c1Cl
InChIInChI=1S/C17H10Cl2F4N2O2S/c18-12-7-10(20)6-9-2-1-5-25(16(9)12)13-3-4-14(11(8-24)15(13)19)28(26,27)17(21,22)23/h3-4,6-7H,1-2,5H2
InChIKeyZEQRYOUPMRGYQU-UHFFFAOYSA-N
XLogP5.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.24
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile (CID 156859254) is 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile is N#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(F)cc(Cl)c32)c1Cl.
What is the InChIKey of 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is ZEQRYOUPMRGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F4N2O2S/c18-12-7-10(20)6-9-2-1-5-25(16(9)12)13-3-4-14(11(8-24)15(13)19)28(26,27)17(21,22)23/h3-4,6-7H,1-2,5H2.
What are the key properties of 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 453.24 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 156859254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).