4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid

C9H14F3NO2 — CID 175595983

IUPAC4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(F)C(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-9(8(14)15)2-4-13(5-3-9)7(12)6(10)11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyXNWFCHAKWZWVQD-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.73
Rot. Bonds3

About 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid

4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid (PubChem CID 175595983) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid
PubChem CID175595983
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(F)C(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-9(8(14)15)2-4-13(5-3-9)7(12)6(10)11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyXNWFCHAKWZWVQD-UHFFFAOYSA-N
XLogP1.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid (CID 175595983) is 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(F)C(F)F)CC1.
What is the InChIKey of 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The InChIKey is XNWFCHAKWZWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-9(8(14)15)2-4-13(5-3-9)7(12)6(10)11/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid has a molecular weight of 225.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,2,2-trifluoroethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 175595983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).