3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

C20H17F4NO2S — CID 76585391

IUPAC3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccc(F)cc2)cc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H17F4NO2S/c21-15-3-6-16(7-4-15)28-17-5-1-14(18(13-17)20(22,23)24)2-8-19(26)25-9-11-27-12-10-25/h1-8,13H,9-12H2
InChIKeyLSYROHVZIHWAHP-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.87
Rot. Bonds4

About 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 76585391) has the molecular formula C20H17F4NO2S and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID76585391
Molecular FormulaC20H17F4NO2S
Molecular Weight411.42 g/mol
Exact Mass411.09
IUPAC Name3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccc(F)cc2)cc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C20H17F4NO2S/c21-15-3-6-16(7-4-15)28-17-5-1-14(18(13-17)20(22,23)24)2-8-19(26)25-9-11-27-12-10-25/h1-8,13H,9-12H2
InChIKeyLSYROHVZIHWAHP-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 76585391) is 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(C=Cc1ccc(Sc2ccc(F)cc2)cc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is LSYROHVZIHWAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2S/c21-15-3-6-16(7-4-15)28-17-5-1-14(18(13-17)20(22,23)24)2-8-19(26)25-9-11-27-12-10-25/h1-8,13H,9-12H2.
What are the key properties of 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 411.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfanyl-2-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 76585391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).