2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine

C14H19F3N2OS — CID 107104647

IUPAC2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
SMILESCC1CSCCN1C(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-10-9-21-6-5-19(10)13(8-18)11-3-2-4-12(7-11)20-14(15,16)17/h2-4,7,10,13H,5-6,8-9,18H2,1H3
InChIKeyZPSOEPGBOGDSBN-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.02
Rot. Bonds4

About 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine

2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 107104647) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
PubChem CID107104647
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
SMILESCC1CSCCN1C(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-10-9-21-6-5-19(10)13(8-18)11-3-2-4-12(7-11)20-14(15,16)17/h2-4,7,10,13H,5-6,8-9,18H2,1H3
InChIKeyZPSOEPGBOGDSBN-UHFFFAOYSA-N
XLogP3.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine (CID 107104647) is 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine is CC1CSCCN1C(CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is ZPSOEPGBOGDSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-10-9-21-6-5-19(10)13(8-18)11-3-2-4-12(7-11)20-14(15,16)17/h2-4,7,10,13H,5-6,8-9,18H2,1H3.
What are the key properties of 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine?
2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 320.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiomorpholin-4-yl)-2-[3-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 107104647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).