2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid

C7H10F3NO2 — CID 67250173

IUPAC2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid
SMILESCC1CC(F)(F)CC(F)N1C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-4-2-7(9,10)3-5(8)11(4)6(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyMCJSMUNDVVIOBY-UHFFFAOYSA-N
MW197.16 g/mol
LogP2.08
Rot. Bonds

About 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid

2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid (PubChem CID 67250173) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid
PubChem CID67250173
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid
SMILESCC1CC(F)(F)CC(F)N1C(=O)O
InChIInChI=1S/C7H10F3NO2/c1-4-2-7(9,10)3-5(8)11(4)6(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyMCJSMUNDVVIOBY-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid?
The IUPAC name of 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid (CID 67250173) is 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid is CC1CC(F)(F)CC(F)N1C(=O)O.
What is the InChIKey of 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid?
The InChIKey is MCJSMUNDVVIOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-4-2-7(9,10)3-5(8)11(4)6(12)13/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid?
2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid has a molecular weight of 197.16 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-6-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67250173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).