(2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol

C9H16F3NO3S — CID 113404890

IUPAC(2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCCC(C[C@H](O)C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c1-17(15,16)13-4-2-3-7(6-13)5-8(14)9(10,11)12/h7-8,14H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyBKTLIBCAFGNRMK-MQWKRIRWSA-N
MW275.29 g/mol
LogP0.97
Rot. Bonds3

About (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol

(2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol (PubChem CID 113404890) has the molecular formula C9H16F3NO3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
PubChem CID113404890
Molecular FormulaC9H16F3NO3S
Molecular Weight275.29 g/mol
Exact Mass275.08
IUPAC Name(2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCCC(C[C@H](O)C(F)(F)F)C1
InChIInChI=1S/C9H16F3NO3S/c1-17(15,16)13-4-2-3-7(6-13)5-8(14)9(10,11)12/h7-8,14H,2-6H2,1H3/t7?,8-/m0/s1
InChIKeyBKTLIBCAFGNRMK-MQWKRIRWSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol (CID 113404890) is (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol is CS(=O)(=O)N1CCCC(C[C@H](O)C(F)(F)F)C1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The InChIKey is BKTLIBCAFGNRMK-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H16F3NO3S/c1-17(15,16)13-4-2-3-7(6-13)5-8(14)9(10,11)12/h7-8,14H,2-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
(2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol has a molecular weight of 275.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol is sourced from PubChem (CID 113404890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).