1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid

C12H18F3NO4 — CID 82788846

IUPAC1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COCCCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)4-1-7-20-8-10(17)16-5-2-9(3-6-16)11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyVKQYDBKCOACFME-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid

1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid (PubChem CID 82788846) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid
PubChem CID82788846
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COCCCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)4-1-7-20-8-10(17)16-5-2-9(3-6-16)11(18)19/h9H,1-8H2,(H,18,19)
InChIKeyVKQYDBKCOACFME-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid (CID 82788846) is 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)COCCCC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid?
The InChIKey is VKQYDBKCOACFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)4-1-7-20-8-10(17)16-5-2-9(3-6-16)11(18)19/h9H,1-8H2,(H,18,19).
What are the key properties of 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid?
1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4,4-trifluorobutoxy)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82788846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).