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

C17H10Cl2F4N2O2S — CID 156859128

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

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

2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 156859128) has the molecular formula C17H10Cl2F4N2O2S and a molecular weight of 453.24 g/mol. Its IUPAC name is 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
PubChem CID156859128
Molecular FormulaC17H10Cl2F4N2O2S
Molecular Weight453.24 g/mol
Exact Mass451.98
IUPAC Name2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(Cl)cc(F)c32)c1Cl
InChIInChI=1S/C17H10Cl2F4N2O2S/c18-10-6-9-2-1-5-25(16(9)12(20)7-10)13-3-4-14(11(8-24)15(13)19)28(26,27)17(21,22)23/h3-4,6-7H,1-2,5H2
InChIKeyGLGWMJUIVUOHBV-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

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

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Related Compounds

1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
CID 156859090
2-chloro-3-(8-chloro-6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
CID 156859254
2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
CID 156859266
1-(2-chloro-3-cyano-4-methylsulfonylphenyl)-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
CID 156859303
2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-methylsulfonylbenzonitrile
CID 156859315
4-chloro-5-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-2,2,3-trifluoro-3H-1-benzothiophene 1,1-dioxide
CID 156859319
3-chloro-2-cyano-4-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)benzenesulfonamide
CID 156859374

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile (CID 156859128) is 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile is N#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(Cl)cc(F)c32)c1Cl.
What is the InChIKey of 2-chloro-3-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is GLGWMJUIVUOHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F4N2O2S/c18-10-6-9-2-1-5-25(16(9)12(20)7-10)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-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
2-chloro-3-(6-chloro-8-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-(6-chloro-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 156859128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).