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

C15H19F2NOS — CID 172908542

IUPAC1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](C(F)F)C1
InChIInChI=1S/C15H19F2NOS/c1-20-13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(16)17/h2-3,5,7,12,15H,4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyGOYPQPVBNWXXPJ-LBPRGKRZSA-N
MW299.39 g/mol
LogP3.45
Rot. Bonds4

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

1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (PubChem CID 172908542) has the molecular formula C15H19F2NOS and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
PubChem CID172908542
Molecular FormulaC15H19F2NOS
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1CC(=O)N1CCC[C@H](C(F)F)C1
InChIInChI=1S/C15H19F2NOS/c1-20-13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(16)17/h2-3,5,7,12,15H,4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyGOYPQPVBNWXXPJ-LBPRGKRZSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone (CID 172908542) is 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1CC(=O)N1CCC[C@H](C(F)F)C1.
What is the InChIKey of 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
The InChIKey is GOYPQPVBNWXXPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19F2NOS/c1-20-13-7-3-2-5-11(13)9-14(19)18-8-4-6-12(10-18)15(16)17/h2-3,5,7,12,15H,4,6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone?
1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone has a molecular weight of 299.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(difluoromethyl)piperidin-1-yl]-2-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 172908542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).