1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone

C15H20FNOS — CID 172908544

IUPAC1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](CF)C1
InChIInChI=1S/C15H20FNOS/c1-19-14-7-3-2-6-13(14)9-15(18)17-8-4-5-12(10-16)11-17/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m1/s1
InChIKeyCCVZZJFVCZKBEW-GFCCVEGCSA-N
MW281.40 g/mol
LogP3.16
Rot. Bonds4

About 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone

1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (PubChem CID 172908544) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
PubChem CID172908544
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](CF)C1
InChIInChI=1S/C15H20FNOS/c1-19-14-7-3-2-6-13(14)9-15(18)17-8-4-5-12(10-16)11-17/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m1/s1
InChIKeyCCVZZJFVCZKBEW-GFCCVEGCSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (CID 172908544) is 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1CC(=O)N1CCC[C@H](CF)C1.
What is the InChIKey of 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The InChIKey is CCVZZJFVCZKBEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-19-14-7-3-2-6-13(14)9-15(18)17-8-4-5-12(10-16)11-17/h2-3,6-7,12H,4-5,8-11H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone has a molecular weight of 281.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(fluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 172908544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).