6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C22H25BF3NO4S — CID 123371401

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC1(C)OB(c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C22H25BF3NO4S/c1-20(2)21(3,4)31-23(30-20)17-9-12-19-15(14-17)6-5-13-27(19)32(28,29)18-10-7-16(8-11-18)22(24,25)26/h7-12,14H,5-6,13H2,1-4H3
InChIKeyBVEJXMSOKFBAAS-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.15
Rot. Bonds3

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 123371401) has the molecular formula C22H25BF3NO4S and a molecular weight of 467.32 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID123371401
Molecular FormulaC22H25BF3NO4S
Molecular Weight467.32 g/mol
Exact Mass467.15
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESCC1(C)OB(c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C22H25BF3NO4S/c1-20(2)21(3,4)31-23(30-20)17-9-12-19-15(14-17)6-5-13-27(19)32(28,29)18-10-7-16(8-11-18)22(24,25)26/h7-12,14H,5-6,13H2,1-4H3
InChIKeyBVEJXMSOKFBAAS-UHFFFAOYSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline
CID 142617795
6,7-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-naphthyridine
CID 56588655
5-[2-methoxy-5-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 47075418
acetamide;acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
CID 144805036
1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-amine
CID 16642538
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479196
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]aniline
CID 89265158
N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
acetylene;1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol;N-[(2-methyloxolan-2-yl)methyl]acetamide
CID 144805146
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indole
CID 173181513
4-[(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzaldehyde
CID 155923743
1-(4-methylphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714841

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 123371401) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is CC1(C)OB(c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is BVEJXMSOKFBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BF3NO4S/c1-20(2)21(3,4)31-23(30-20)17-9-12-19-15(14-17)6-5-13-27(19)32(28,29)18-10-7-16(8-11-18)22(24,25)26/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 467.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 123371401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).