(2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate

C21H24F3NO4S — CID 102448903

IUPAC(2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate
SMILESCOc1ccc2c(c1)N(CCCS(=O)(=O)OC(c1ccccc1)C(F)(F)F)CCC2
InChIInChI=1S/C21H24F3NO4S/c1-28-18-11-10-16-9-5-12-25(19(16)15-18)13-6-14-30(26,27)29-20(21(22,23)24)17-7-3-2-4-8-17/h2-4,7-8,10-11,15,20H,5-6,9,12-14H2,1H3
InChIKeyVKNUAKSCEGMZMV-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.49
Rot. Bonds8

About (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate

(2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate (PubChem CID 102448903) has the molecular formula C21H24F3NO4S and a molecular weight of 443.49 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate
PubChem CID102448903
Molecular FormulaC21H24F3NO4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate
SMILESCOc1ccc2c(c1)N(CCCS(=O)(=O)OC(c1ccccc1)C(F)(F)F)CCC2
InChIInChI=1S/C21H24F3NO4S/c1-28-18-11-10-16-9-5-12-25(19(16)15-18)13-6-14-30(26,27)29-20(21(22,23)24)17-7-3-2-4-8-17/h2-4,7-8,10-11,15,20H,5-6,9,12-14H2,1H3
InChIKeyVKNUAKSCEGMZMV-UHFFFAOYSA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate with MolForge

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Related Compounds

1-[2-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]pyrrolidin-2-one
CID 71855025
3-[7-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-quinolin-1-yl]propane-1-sulfonic acid
CID 71527197
1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzazepine
CID 86703343
1-ethylsulfonyl-7-methoxy-3,4-dihydro-2H-quinoline
CID 110749885
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 131906933
1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenoxyethanone
CID 110749866
7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 71977187
7-methoxy-1-[(2-methylphenyl)methylsulfonyl]-3,4-dihydro-2H-quinoline
CID 110749898
1-(1H-imidazol-2-ylmethyl)-7-methoxy-3,4-dihydro-2H-quinoline
CID 59556813
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82975068
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-methoxyphenoxy)propanamide
CID 132655246

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate (CID 102448903) is (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate is COc1ccc2c(c1)N(CCCS(=O)(=O)OC(c1ccccc1)C(F)(F)F)CCC2.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate?
The InChIKey is VKNUAKSCEGMZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4S/c1-28-18-11-10-16-9-5-12-25(19(16)15-18)13-6-14-30(26,27)29-20(21(22,23)24)17-7-3-2-4-8-17/h2-4,7-8,10-11,15,20H,5-6,9,12-14H2,1H3.
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate?
(2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate has a molecular weight of 443.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) 3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propane-1-sulfonate is sourced from PubChem (CID 102448903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).