2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol

C12H22F3NO3S — CID 86779029

IUPAC2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
SMILESCC(C)S(=O)(=O)CCCN1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-9(2)20(18,19)8-4-7-16-6-3-5-10(16)11(17)12(13,14)15/h9-11,17H,3-8H2,1-2H3
InChIKeyZLWOBWFOKXZNQN-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.59
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol

2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol (PubChem CID 86779029) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
PubChem CID86779029
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol
SMILESCC(C)S(=O)(=O)CCCN1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-9(2)20(18,19)8-4-7-16-6-3-5-10(16)11(17)12(13,14)15/h9-11,17H,3-8H2,1-2H3
InChIKeyZLWOBWFOKXZNQN-UHFFFAOYSA-N
XLogP1.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.59
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-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol (CID 86779029) is 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol is CC(C)S(=O)(=O)CCCN1CCCC1C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
The InChIKey is ZLWOBWFOKXZNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-9(2)20(18,19)8-4-7-16-6-3-5-10(16)11(17)12(13,14)15/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol?
2,2,2-trifluoro-1-[1-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol has a molecular weight of 317.37 g/mol, XLogP of 1.59, 6 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-(3-propan-2-ylsulfonylpropyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 86779029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).