6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C16H13BrF3NO2S — CID 118267072

IUPAC6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(Br)ccc21
InChIInChI=1S/C16H13BrF3NO2S/c17-13-5-8-15-11(10-13)2-1-9-21(15)24(22,23)14-6-3-12(4-7-14)16(18,19)20/h3-8,10H,1-2,9H2
InChIKeyJCGZVDCFZIDGKA-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.61
Rot. Bonds2

About 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 118267072) has the molecular formula C16H13BrF3NO2S and a molecular weight of 420.25 g/mol. Its IUPAC name is 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID118267072
Molecular FormulaC16H13BrF3NO2S
Molecular Weight420.25 g/mol
Exact Mass418.98
IUPAC Name6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(Br)ccc21
InChIInChI=1S/C16H13BrF3NO2S/c17-13-5-8-15-11(10-13)2-1-9-21(15)24(22,23)14-6-3-12(4-7-14)16(18,19)20/h3-8,10H,1-2,9H2
InChIKeyJCGZVDCFZIDGKA-UHFFFAOYSA-N
XLogP4.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 118267072) is 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is JCGZVDCFZIDGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3NO2S/c17-13-5-8-15-11(10-13)2-1-9-21(15)24(22,23)14-6-3-12(4-7-14)16(18,19)20/h3-8,10H,1-2,9H2.
What are the key properties of 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 420.25 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118267072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).