[2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C14H17F2NO2S — CID 60957273

IUPAC[2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCC(CO)CC1
InChIInChI=1S/C14H17F2NO2S/c15-14(16)20-12-4-2-1-3-11(12)13(19)17-7-5-10(9-18)6-8-17/h1-4,10,14,18H,5-9H2
InChIKeyKTILQPUWQORNCN-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.85
Rot. Bonds4

About [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 60957273) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID60957273
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CCC(CO)CC1
InChIInChI=1S/C14H17F2NO2S/c15-14(16)20-12-4-2-1-3-11(12)13(19)17-7-5-10(9-18)6-8-17/h1-4,10,14,18H,5-9H2
InChIKeyKTILQPUWQORNCN-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 60957273) is [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1ccccc1SC(F)F)N1CCC(CO)CC1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is KTILQPUWQORNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c15-14(16)20-12-4-2-1-3-11(12)13(19)17-7-5-10(9-18)6-8-17/h1-4,10,14,18H,5-9H2.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 301.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 60957273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).