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

C17H10ClF5N2O2S — CID 156859266

IUPAC2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(F)cc(F)c32)c1Cl
InChIInChI=1S/C17H10ClF5N2O2S/c18-15-11(8-24)14(28(26,27)17(21,22)23)4-3-13(15)25-5-1-2-9-6-10(19)7-12(20)16(9)25/h3-4,6-7H,1-2,5H2
InChIKeyAEKCIIVZBOJLOC-UHFFFAOYSA-N
MW436.79 g/mol
LogP4.87
Rot. Bonds2

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

2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile (PubChem CID 156859266) has the molecular formula C17H10ClF5N2O2S and a molecular weight of 436.79 g/mol. Its IUPAC name is 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
PubChem CID156859266
Molecular FormulaC17H10ClF5N2O2S
Molecular Weight436.79 g/mol
Exact Mass436.01
IUPAC Name2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile
SMILESN#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(F)cc(F)c32)c1Cl
InChIInChI=1S/C17H10ClF5N2O2S/c18-15-11(8-24)14(28(26,27)17(21,22)23)4-3-13(15)25-5-1-2-9-6-10(19)7-12(20)16(9)25/h3-4,6-7H,1-2,5H2
InChIKeyAEKCIIVZBOJLOC-UHFFFAOYSA-N
XLogP4.87
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.79
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile (CID 156859266) is 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile is N#Cc1c(S(=O)(=O)C(F)(F)F)ccc(N2CCCc3cc(F)cc(F)c32)c1Cl.
What is the InChIKey of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
The InChIKey is AEKCIIVZBOJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF5N2O2S/c18-15-11(8-24)14(28(26,27)17(21,22)23)4-3-13(15)25-5-1-2-9-6-10(19)7-12(20)16(9)25/h3-4,6-7H,1-2,5H2.
What are the key properties of 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile?
2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile has a molecular weight of 436.79 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-6-(trifluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 156859266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).