2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid

C11H18F3NO4S — CID 83068690

IUPAC2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)5-3-7-20(18,19)15-6-2-1-4-9(15)8-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyHDTXAJQEEOWSLS-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.99
Rot. Bonds6

About 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid

2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid (PubChem CID 83068690) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid
PubChem CID83068690
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c12-11(13,14)5-3-7-20(18,19)15-6-2-1-4-9(15)8-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyHDTXAJQEEOWSLS-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid (CID 83068690) is 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid?
The InChIKey is HDTXAJQEEOWSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c12-11(13,14)5-3-7-20(18,19)15-6-2-1-4-9(15)8-10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid?
2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid has a molecular weight of 317.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 83068690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).