2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid

C8H13F2NO4S — CID 62690255

IUPAC2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c9-8(10)16(14,15)11-3-1-2-6(5-11)4-7(12)13/h6,8H,1-5H2,(H,12,13)
InChIKeyILXBWLLWKDCFQJ-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.73
Rot. Bonds4

About 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid

2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid (PubChem CID 62690255) has the molecular formula C8H13F2NO4S and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid
PubChem CID62690255
Molecular FormulaC8H13F2NO4S
Molecular Weight257.26 g/mol
Exact Mass257.05
IUPAC Name2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO4S/c9-8(10)16(14,15)11-3-1-2-6(5-11)4-7(12)13/h6,8H,1-5H2,(H,12,13)
InChIKeyILXBWLLWKDCFQJ-UHFFFAOYSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid (CID 62690255) is 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid?
The InChIKey is ILXBWLLWKDCFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4S/c9-8(10)16(14,15)11-3-1-2-6(5-11)4-7(12)13/h6,8H,1-5H2,(H,12,13).
What are the key properties of 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid?
2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid has a molecular weight of 257.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethylsulfonyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 62690255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).