5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione

C13H14F3NOS — CID 86650268

IUPAC5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione
SMILESCC1(C)OCC(c2ccccc2F)(C(F)F)NC1=S
InChIInChI=1S/C13H14F3NOS/c1-12(2)11(19)17-13(7-18-12,10(15)16)8-5-3-4-6-9(8)14/h3-6,10H,7H2,1-2H3,(H,17,19)
InChIKeyRHTHHJGTVMCXSM-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.01
Rot. Bonds2

About 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione

5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione (PubChem CID 86650268) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione.

Molecular Properties

Compound Name5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione
PubChem CID86650268
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione
SMILESCC1(C)OCC(c2ccccc2F)(C(F)F)NC1=S
InChIInChI=1S/C13H14F3NOS/c1-12(2)11(19)17-13(7-18-12,10(15)16)8-5-3-4-6-9(8)14/h3-6,10H,7H2,1-2H3,(H,17,19)
InChIKeyRHTHHJGTVMCXSM-UHFFFAOYSA-N
XLogP3.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.01
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-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione?
The IUPAC name of 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione (CID 86650268) is 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione.
What is the SMILES notation for 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione?
The canonical SMILES for 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione is CC1(C)OCC(c2ccccc2F)(C(F)F)NC1=S.
What is the InChIKey of 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione?
The InChIKey is RHTHHJGTVMCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-12(2)11(19)17-13(7-18-12,10(15)16)8-5-3-4-6-9(8)14/h3-6,10H,7H2,1-2H3,(H,17,19).
What are the key properties of 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione?
5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione has a molecular weight of 289.32 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-5-(2-fluorophenyl)-2,2-dimethylmorpholine-3-thione is sourced from PubChem (CID 86650268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).