5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione

C12H11BrF3NOS — CID 86650266

IUPAC5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione
SMILESCC1OCC(c2cc(Br)ccc2F)(C(F)F)NC1=S
InChIInChI=1S/C12H11BrF3NOS/c1-6-10(19)17-12(5-18-6,11(15)16)8-4-7(13)2-3-9(8)14/h2-4,6,11H,5H2,1H3,(H,17,19)
InChIKeyNCDHZDINVLSTOD-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.38
Rot. Bonds2

About 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione

5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione (PubChem CID 86650266) has the molecular formula C12H11BrF3NOS and a molecular weight of 354.19 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione
PubChem CID86650266
Molecular FormulaC12H11BrF3NOS
Molecular Weight354.19 g/mol
Exact Mass352.97
IUPAC Name5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione
SMILESCC1OCC(c2cc(Br)ccc2F)(C(F)F)NC1=S
InChIInChI=1S/C12H11BrF3NOS/c1-6-10(19)17-12(5-18-6,11(15)16)8-4-7(13)2-3-9(8)14/h2-4,6,11H,5H2,1H3,(H,17,19)
InChIKeyNCDHZDINVLSTOD-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione (CID 86650266) is 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione is CC1OCC(c2cc(Br)ccc2F)(C(F)F)NC1=S.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione?
The InChIKey is NCDHZDINVLSTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NOS/c1-6-10(19)17-12(5-18-6,11(15)16)8-4-7(13)2-3-9(8)14/h2-4,6,11H,5H2,1H3,(H,17,19).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione?
5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione has a molecular weight of 354.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-methylmorpholine-3-thione is sourced from PubChem (CID 86650266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).