2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol

C12H20F3NO4S — CID 75427686

IUPAC2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol
SMILESO=S(=O)(CC1CCOC1)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)11(17)10-1-4-16(5-2-10)21(18,19)8-9-3-6-20-7-9/h9-11,17H,1-8H2
InChIKeyMFAUHHAIGABZKM-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.99
Rot. Bonds4

About 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol

2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol (PubChem CID 75427686) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol
PubChem CID75427686
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol
SMILESO=S(=O)(CC1CCOC1)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4S/c13-12(14,15)11(17)10-1-4-16(5-2-10)21(18,19)8-9-3-6-20-7-9/h9-11,17H,1-8H2
InChIKeyMFAUHHAIGABZKM-UHFFFAOYSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol (CID 75427686) is 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol is O=S(=O)(CC1CCOC1)N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol?
The InChIKey is MFAUHHAIGABZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c13-12(14,15)11(17)10-1-4-16(5-2-10)21(18,19)8-9-3-6-20-7-9/h9-11,17H,1-8H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol?
2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol has a molecular weight of 331.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(oxolan-3-ylmethylsulfonyl)piperidin-4-yl]ethanol is sourced from PubChem (CID 75427686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).