2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol

C12H23F3N2OS — CID 103785107

IUPAC2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol
SMILESCSC(CO)C(C)NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2OS/c1-9(11(7-18)19-2)16-10-3-5-17(6-4-10)8-12(13,14)15/h9-11,16,18H,3-8H2,1-2H3
InChIKeyGRZSSMCQJOWHIW-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.72
Rot. Bonds6

About 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol

2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol (PubChem CID 103785107) has the molecular formula C12H23F3N2OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol
PubChem CID103785107
Molecular FormulaC12H23F3N2OS
Molecular Weight300.39 g/mol
Exact Mass300.15
IUPAC Name2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol
SMILESCSC(CO)C(C)NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2OS/c1-9(11(7-18)19-2)16-10-3-5-17(6-4-10)8-12(13,14)15/h9-11,16,18H,3-8H2,1-2H3
InChIKeyGRZSSMCQJOWHIW-UHFFFAOYSA-N
XLogP1.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol (CID 103785107) is 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol is CSC(CO)C(C)NC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol?
The InChIKey is GRZSSMCQJOWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2OS/c1-9(11(7-18)19-2)16-10-3-5-17(6-4-10)8-12(13,14)15/h9-11,16,18H,3-8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol?
2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol has a molecular weight of 300.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 103785107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).