4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine

C22H26F3NOS — CID 11441224

IUPAC4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine
SMILESCC(C)C(Sc1ccccc1C(F)(F)F)C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C22H26F3NOS/c1-16(2)21(28-20-11-7-6-10-18(20)22(23,24)25)19-15-26(12-13-27-19)14-17-8-4-3-5-9-17/h3-11,16,19,21H,12-15H2,1-2H3
InChIKeyYFWVFQNBCBEPBL-UHFFFAOYSA-N
MW409.52 g/mol
LogP5.72
Rot. Bonds6

About 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine

4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine (PubChem CID 11441224) has the molecular formula C22H26F3NOS and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine.

Molecular Properties

Compound Name4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine
PubChem CID11441224
Molecular FormulaC22H26F3NOS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine
SMILESCC(C)C(Sc1ccccc1C(F)(F)F)C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C22H26F3NOS/c1-16(2)21(28-20-11-7-6-10-18(20)22(23,24)25)19-15-26(12-13-27-19)14-17-8-4-3-5-9-17/h3-11,16,19,21H,12-15H2,1-2H3
InChIKeyYFWVFQNBCBEPBL-UHFFFAOYSA-N
XLogP5.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine?
The IUPAC name of 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine (CID 11441224) is 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine.
What is the SMILES notation for 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine?
The canonical SMILES for 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine is CC(C)C(Sc1ccccc1C(F)(F)F)C1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine?
The InChIKey is YFWVFQNBCBEPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NOS/c1-16(2)21(28-20-11-7-6-10-18(20)22(23,24)25)19-15-26(12-13-27-19)14-17-8-4-3-5-9-17/h3-11,16,19,21H,12-15H2,1-2H3.
What are the key properties of 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine?
4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine has a molecular weight of 409.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine is sourced from PubChem (CID 11441224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).