1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol

C15H20F3NO3S — CID 11609989

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3S/c1-11-5-3-4-10-19(11)23(21,22)13-8-6-12(7-9-13)14(2,20)15(16,17)18/h6-9,11,20H,3-5,10H2,1-2H3/t11-,14?/m0/s1
InChIKeyQRCDVMTVNXZJMW-ZSOXZCCMSA-N
MW351.39 g/mol
LogP3.02
Rot. Bonds3

About 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol (PubChem CID 11609989) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol
PubChem CID11609989
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol
SMILESC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3S/c1-11-5-3-4-10-19(11)23(21,22)13-8-6-12(7-9-13)14(2,20)15(16,17)18/h6-9,11,20H,3-5,10H2,1-2H3/t11-,14?/m0/s1
InChIKeyQRCDVMTVNXZJMW-ZSOXZCCMSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol (CID 11609989) is 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol is C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol?
The InChIKey is QRCDVMTVNXZJMW-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-11-5-3-4-10-19(11)23(21,22)13-8-6-12(7-9-13)14(2,20)15(16,17)18/h6-9,11,20H,3-5,10H2,1-2H3/t11-,14?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol has a molecular weight of 351.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 11609989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).