[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate

C20H17F4NO5S — CID 140621926

IUPAC[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OC(CF)COCc2ccccc2)c2ccccc2n1)C(F)(F)F
InChIInChI=1S/C20H17F4NO5S/c21-11-15(13-28-12-14-6-2-1-3-7-14)29-18-10-19(30-31(26,27)20(22,23)24)25-17-9-5-4-8-16(17)18/h1-10,15H,11-13H2
InChIKeyZWPDKUGODHKQBV-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.40
Rot. Bonds9

About [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate

[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 140621926) has the molecular formula C20H17F4NO5S and a molecular weight of 459.42 g/mol. Its IUPAC name is [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate
PubChem CID140621926
Molecular FormulaC20H17F4NO5S
Molecular Weight459.42 g/mol
Exact Mass459.08
IUPAC Name[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OC(CF)COCc2ccccc2)c2ccccc2n1)C(F)(F)F
InChIInChI=1S/C20H17F4NO5S/c21-11-15(13-28-12-14-6-2-1-3-7-14)29-18-10-19(30-31(26,27)20(22,23)24)25-17-9-5-4-8-16(17)18/h1-10,15H,11-13H2
InChIKeyZWPDKUGODHKQBV-UHFFFAOYSA-N
XLogP4.40
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethylsulfonyloxy)quinoline-4-carboxylic acid
CID 123591424
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
(6-phenylmethoxypyridazin-3-yl) trifluoromethanesulfonate
CID 87696274
1-[5-bromo-4-fluoro-2-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyphenyl]propan-1-one
CID 175190685
2-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]oxy]-3-phenylmethoxypropan-1-ol;ethane
CID 143806267
2,6-ditert-butyl-4-methylpyridine;2-[2-[4-(diethylamino)phenyl]quinolin-5-yl]oxy-3-fluoropropan-1-ol;N,N-diethyl-4-[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl]aniline;N,N-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-fluoro-3-phenylmethoxypropan-2-ol;5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxy-1H-quinolin-2-one;[5-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate;5-hydroxy-1H-quinolin-2-one
CID 158368791
(2-propanoylquinolin-4-yl) trifluoromethanesulfonate
CID 126648425
cinnolin-3-yl trifluoromethanesulfonate
CID 170578226
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate;(4-methoxyquinolin-2-yl) trifluoromethanesulfonate
CID 159685194
[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate
CID 151419438

Frequently Asked Questions

What is the IUPAC name of [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate (CID 140621926) is [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(OC(CF)COCc2ccccc2)c2ccccc2n1)C(F)(F)F.
What is the InChIKey of [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is ZWPDKUGODHKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO5S/c21-11-15(13-28-12-14-6-2-1-3-7-14)29-18-10-19(30-31(26,27)20(22,23)24)25-17-9-5-4-8-16(17)18/h1-10,15H,11-13H2.
What are the key properties of [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate?
[4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 459.42 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-fluoro-3-phenylmethoxypropan-2-yl)oxyquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140621926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).