1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol

C12H22F3NO3S — CID 83059849

IUPAC1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-10(17)9-11-5-2-3-7-16(11)20(18,19)8-4-6-12(13,14)15/h10-11,17H,2-9H2,1H3
InChIKeyQDAYPJZMOVDNLG-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.28
Rot. Bonds6

About 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol

1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol (PubChem CID 83059849) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol
PubChem CID83059849
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-10(17)9-11-5-2-3-7-16(11)20(18,19)8-4-6-12(13,14)15/h10-11,17H,2-9H2,1H3
InChIKeyQDAYPJZMOVDNLG-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol (CID 83059849) is 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol is CC(O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol?
The InChIKey is QDAYPJZMOVDNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-10(17)9-11-5-2-3-7-16(11)20(18,19)8-4-6-12(13,14)15/h10-11,17H,2-9H2,1H3.
What are the key properties of 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol?
1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol has a molecular weight of 317.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]propan-2-ol is sourced from PubChem (CID 83059849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).