1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid

C11H14F3NO3 — CID 123847712

IUPAC1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid
SMILESCC(=CC(=O)N1CCCCC1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-7(11(12,13)14)6-9(16)15-5-3-2-4-8(15)10(17)18/h6,8H,2-5H2,1H3,(H,17,18)
InChIKeyFHDSFTFKWSOBDW-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.96
Rot. Bonds2

About 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid

1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid (PubChem CID 123847712) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid
PubChem CID123847712
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid
SMILESCC(=CC(=O)N1CCCCC1C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-7(11(12,13)14)6-9(16)15-5-3-2-4-8(15)10(17)18/h6,8H,2-5H2,1H3,(H,17,18)
InChIKeyFHDSFTFKWSOBDW-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid (CID 123847712) is 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid is CC(=CC(=O)N1CCCCC1C(=O)O)C(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
The InChIKey is FHDSFTFKWSOBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-7(11(12,13)14)6-9(16)15-5-3-2-4-8(15)10(17)18/h6,8H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 123847712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).