1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol

C16H22F3NOS — CID 10854103

IUPAC1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol
SMILESC[C@@H](c1ccccc1SCC(O)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C16H22F3NOS/c1-12(20-9-5-2-6-10-20)13-7-3-4-8-14(13)22-11-15(21)16(17,18)19/h3-4,7-8,12,15,21H,2,5-6,9-11H2,1H3/t12-,15?/m0/s1
InChIKeyZWLCCKCHXARPMO-SFVWDYPZSA-N
MW333.42 g/mol
LogP4.25
Rot. Bonds5

About 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol

1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol (PubChem CID 10854103) has the molecular formula C16H22F3NOS and a molecular weight of 333.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol
PubChem CID10854103
Molecular FormulaC16H22F3NOS
Molecular Weight333.42 g/mol
Exact Mass333.14
IUPAC Name1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol
SMILESC[C@@H](c1ccccc1SCC(O)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C16H22F3NOS/c1-12(20-9-5-2-6-10-20)13-7-3-4-8-14(13)22-11-15(21)16(17,18)19/h3-4,7-8,12,15,21H,2,5-6,9-11H2,1H3/t12-,15?/m0/s1
InChIKeyZWLCCKCHXARPMO-SFVWDYPZSA-N
XLogP4.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.25
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-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol (CID 10854103) is 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol is C[C@@H](c1ccccc1SCC(O)C(F)(F)F)N1CCCCC1.
What is the InChIKey of 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol?
The InChIKey is ZWLCCKCHXARPMO-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H22F3NOS/c1-12(20-9-5-2-6-10-20)13-7-3-4-8-14(13)22-11-15(21)16(17,18)19/h3-4,7-8,12,15,21H,2,5-6,9-11H2,1H3/t12-,15?/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol?
1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol has a molecular weight of 333.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 10854103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).