1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid

C13H14F3NO4S — CID 170169429

IUPAC1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO4S/c14-8-5-10(15)9(11(16)6-8)7-22(20,21)17-4-2-1-3-12(17)13(18)19/h5-6,12H,1-4,7H2,(H,18,19)
InChIKeyYOPPPXQMQVKGSW-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.87
Rot. Bonds4

About 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid

1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid (PubChem CID 170169429) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
PubChem CID170169429
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO4S/c14-8-5-10(15)9(11(16)6-8)7-22(20,21)17-4-2-1-3-12(17)13(18)19/h5-6,12H,1-4,7H2,(H,18,19)
InChIKeyYOPPPXQMQVKGSW-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid (CID 170169429) is 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)Cc1c(F)cc(F)cc1F.
What is the InChIKey of 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
The InChIKey is YOPPPXQMQVKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-8-5-10(15)9(11(16)6-8)7-22(20,21)17-4-2-1-3-12(17)13(18)19/h5-6,12H,1-4,7H2,(H,18,19).
What are the key properties of 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid?
1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trifluorophenyl)methylsulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 170169429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).