6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one

C14H16F3NO2S — CID 91440785

IUPAC6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one
SMILESCC(C)(Sc1cccc(C(F)(F)F)c1)C1CNC(=O)CO1
InChIInChI=1S/C14H16F3NO2S/c1-13(2,11-7-18-12(19)8-20-11)21-10-5-3-4-9(6-10)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)
InChIKeyCOOZMKSADJWGDK-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.09
Rot. Bonds3

About 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one

6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one (PubChem CID 91440785) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one.

Molecular Properties

Compound Name6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one
PubChem CID91440785
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one
SMILESCC(C)(Sc1cccc(C(F)(F)F)c1)C1CNC(=O)CO1
InChIInChI=1S/C14H16F3NO2S/c1-13(2,11-7-18-12(19)8-20-11)21-10-5-3-4-9(6-10)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)
InChIKeyCOOZMKSADJWGDK-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one?
The IUPAC name of 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one (CID 91440785) is 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one.
What is the SMILES notation for 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one?
The canonical SMILES for 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one is CC(C)(Sc1cccc(C(F)(F)F)c1)C1CNC(=O)CO1.
What is the InChIKey of 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one?
The InChIKey is COOZMKSADJWGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-13(2,11-7-18-12(19)8-20-11)21-10-5-3-4-9(6-10)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one?
6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one has a molecular weight of 319.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one is sourced from PubChem (CID 91440785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).