1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid

C11H17F3N2O3 — CID 113327936

IUPAC1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)4-2-5-15-10(19)16-6-1-3-8(7-16)9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyQZJIVFRELVSWSK-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.84
Rot. Bonds4

About 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid

1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 113327936) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID113327936
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c12-11(13,14)4-2-5-15-10(19)16-6-1-3-8(7-16)9(17)18/h8H,1-7H2,(H,15,19)(H,17,18)
InChIKeyQZJIVFRELVSWSK-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid (CID 113327936) is 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCCC(F)(F)F)C1.
What is the InChIKey of 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is QZJIVFRELVSWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c12-11(13,14)4-2-5-15-10(19)16-6-1-3-8(7-16)9(17)18/h8H,1-7H2,(H,15,19)(H,17,18).
What are the key properties of 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid?
1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 113327936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).