2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine

C12H16F3NO2S — CID 123328154

IUPAC2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine
SMILESCSc1cc(COC(C)CN)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2S/c1-8(6-16)17-7-9-3-10(18-12(13,14)15)5-11(4-9)19-2/h3-5,8H,6-7,16H2,1-2H3
InChIKeyPZNQQGAXCNMYOI-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.17
Rot. Bonds6

About 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine

2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine (PubChem CID 123328154) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine.

Molecular Properties

Compound Name2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine
PubChem CID123328154
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine
SMILESCSc1cc(COC(C)CN)cc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2S/c1-8(6-16)17-7-9-3-10(18-12(13,14)15)5-11(4-9)19-2/h3-5,8H,6-7,16H2,1-2H3
InChIKeyPZNQQGAXCNMYOI-UHFFFAOYSA-N
XLogP3.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine?
The IUPAC name of 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine (CID 123328154) is 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine.
What is the SMILES notation for 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine?
The canonical SMILES for 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine is CSc1cc(COC(C)CN)cc(OC(F)(F)F)c1.
What is the InChIKey of 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine?
The InChIKey is PZNQQGAXCNMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-8(6-16)17-7-9-3-10(18-12(13,14)15)5-11(4-9)19-2/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine?
2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine has a molecular weight of 295.33 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methylsulfanyl-5-(trifluoromethoxy)phenyl]methoxy]propan-1-amine is sourced from PubChem (CID 123328154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).