2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol

C13H25F3N2OS — CID 110021921

IUPAC2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol
SMILESCSCC(C)(O)CNC1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2OS/c1-12(19,10-20-2)9-17-11-3-6-18(7-4-11)8-5-13(14,15)16/h11,17,19H,3-10H2,1-2H3
InChIKeyVGIDLPFYVMEMSZ-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.11
Rot. Bonds7

About 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol

2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol (PubChem CID 110021921) has the molecular formula C13H25F3N2OS and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol
PubChem CID110021921
Molecular FormulaC13H25F3N2OS
Molecular Weight314.42 g/mol
Exact Mass314.16
IUPAC Name2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol
SMILESCSCC(C)(O)CNC1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2OS/c1-12(19,10-20-2)9-17-11-3-6-18(7-4-11)8-5-13(14,15)16/h11,17,19H,3-10H2,1-2H3
InChIKeyVGIDLPFYVMEMSZ-UHFFFAOYSA-N
XLogP2.11
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol?
The IUPAC name of 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol (CID 110021921) is 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol is CSCC(C)(O)CNC1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol?
The InChIKey is VGIDLPFYVMEMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2OS/c1-12(19,10-20-2)9-17-11-3-6-18(7-4-11)8-5-13(14,15)16/h11,17,19H,3-10H2,1-2H3.
What are the key properties of 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol?
2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol has a molecular weight of 314.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfanyl-3-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 110021921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).