6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol

C13H24F3NO3S — CID 116535774

IUPAC6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-12(18,6-4-7-13(14,15)16)9-11-5-3-8-17(10-11)21(2,19)20/h11,18H,3-10H2,1-2H3
InChIKeyVFTYHAAGNIJWNK-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.53
Rot. Bonds6

About 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol

6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol (PubChem CID 116535774) has the molecular formula C13H24F3NO3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol
PubChem CID116535774
Molecular FormulaC13H24F3NO3S
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC Name6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-12(18,6-4-7-13(14,15)16)9-11-5-3-8-17(10-11)21(2,19)20/h11,18H,3-10H2,1-2H3
InChIKeyVFTYHAAGNIJWNK-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol (CID 116535774) is 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol is CC(O)(CCCC(F)(F)F)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol?
The InChIKey is VFTYHAAGNIJWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3S/c1-12(18,6-4-7-13(14,15)16)9-11-5-3-8-17(10-11)21(2,19)20/h11,18H,3-10H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol?
6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol has a molecular weight of 331.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-ol is sourced from PubChem (CID 116535774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).