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

C18H10ClF4N3O2S — CID 156859090

IUPAC1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESN#Cc1cc(F)cc2c1N(c1ccc(S(=O)(=O)C(F)(F)F)c(C#N)c1Cl)CCC2
InChIInChI=1S/C18H10ClF4N3O2S/c19-16-13(9-25)15(29(27,28)18(21,22)23)4-3-14(16)26-5-1-2-10-6-12(20)7-11(8-24)17(10)26/h3-4,6-7H,1-2,5H2
InChIKeyDTWSSTXRXAGVNK-UHFFFAOYSA-N
MW443.81 g/mol
LogP4.60
Rot. Bonds2

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

1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile (PubChem CID 156859090) has the molecular formula C18H10ClF4N3O2S and a molecular weight of 443.81 g/mol. Its IUPAC name is 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
PubChem CID156859090
Molecular FormulaC18H10ClF4N3O2S
Molecular Weight443.81 g/mol
Exact Mass443.01
IUPAC Name1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile
SMILESN#Cc1cc(F)cc2c1N(c1ccc(S(=O)(=O)C(F)(F)F)c(C#N)c1Cl)CCC2
InChIInChI=1S/C18H10ClF4N3O2S/c19-16-13(9-25)15(29(27,28)18(21,22)23)4-3-14(16)26-5-1-2-10-6-12(20)7-11(8-24)17(10)26/h3-4,6-7H,1-2,5H2
InChIKeyDTWSSTXRXAGVNK-UHFFFAOYSA-N
XLogP4.60
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The IUPAC name of 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile (CID 156859090) is 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile.
What is the SMILES notation for 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The canonical SMILES for 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile is N#Cc1cc(F)cc2c1N(c1ccc(S(=O)(=O)C(F)(F)F)c(C#N)c1Cl)CCC2.
What is the InChIKey of 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
The InChIKey is DTWSSTXRXAGVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O2S/c19-16-13(9-25)15(29(27,28)18(21,22)23)4-3-14(16)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-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile?
1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile has a molecular weight of 443.81 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-cyano-4-(trifluoromethylsulfonyl)phenyl]-6-fluoro-3,4-dihydro-2H-quinoline-8-carbonitrile is sourced from PubChem (CID 156859090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).