1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid

C13H15F2NO4S — CID 43455346

IUPAC1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H15F2NO4S/c14-13(15)21(19,20)11-7-2-1-5-9(11)16-8-4-3-6-10(16)12(17)18/h1-2,5,7,10,13H,3-4,6,8H2,(H,17,18)
InChIKeyBAAXDSRIDLXEDR-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.13
Rot. Bonds4

About 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid

1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid (PubChem CID 43455346) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
PubChem CID43455346
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C13H15F2NO4S/c14-13(15)21(19,20)11-7-2-1-5-9(11)16-8-4-3-6-10(16)12(17)18/h1-2,5,7,10,13H,3-4,6,8H2,(H,17,18)
InChIKeyBAAXDSRIDLXEDR-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid (CID 43455346) is 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid?
The InChIKey is BAAXDSRIDLXEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-13(15)21(19,20)11-7-2-1-5-9(11)16-8-4-3-6-10(16)12(17)18/h1-2,5,7,10,13H,3-4,6,8H2,(H,17,18).
What are the key properties of 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid?
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43455346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).