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

C16H20F3NOS — CID 10735263

IUPAC1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one
SMILESC[C@@H](c1ccccc1SCC(=O)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C16H20F3NOS/c1-12(20-9-5-2-6-10-20)13-7-3-4-8-14(13)22-11-15(21)16(17,18)19/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyWSGOBBRHLXQKCF-LBPRGKRZSA-N
MW331.40 g/mol
LogP4.46
Rot. Bonds5

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

1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one (PubChem CID 10735263) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one
PubChem CID10735263
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one
SMILESC[C@@H](c1ccccc1SCC(=O)C(F)(F)F)N1CCCCC1
InChIInChI=1S/C16H20F3NOS/c1-12(20-9-5-2-6-10-20)13-7-3-4-8-14(13)22-11-15(21)16(17,18)19/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1
InChIKeyWSGOBBRHLXQKCF-LBPRGKRZSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
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-one?
The IUPAC name of 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one (CID 10735263) is 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one 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-one?
The InChIKey is WSGOBBRHLXQKCF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-12(20-9-5-2-6-10-20)13-7-3-4-8-14(13)22-11-15(21)16(17,18)19/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m0/s1.
What are the key properties of 1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one?
1,1,1-trifluoro-3-[2-[(1S)-1-piperidin-1-ylethyl]phenyl]sulfanylpropan-2-one has a molecular weight of 331.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 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-one is sourced from PubChem (CID 10735263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).