2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid

C9H15F2NO2S — CID 143803365

IUPAC2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H15F2NO2S/c1-8(2,7(13)14)15-12-5-3-9(10,11)4-6-12/h3-6H2,1-2H3,(H,13,14)
InChIKeyCNKXMEGJKWXJTO-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.23
Rot. Bonds3

About 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid

2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 143803365) has the molecular formula C9H15F2NO2S and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid
PubChem CID143803365
Molecular FormulaC9H15F2NO2S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C9H15F2NO2S/c1-8(2,7(13)14)15-12-5-3-9(10,11)4-6-12/h3-6H2,1-2H3,(H,13,14)
InChIKeyCNKXMEGJKWXJTO-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid (CID 143803365) is 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid is CC(C)(SN1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is CNKXMEGJKWXJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2S/c1-8(2,7(13)14)15-12-5-3-9(10,11)4-6-12/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid?
2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 143803365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).