3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid

C9H12F3NO4 — CID 123772540

IUPAC3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(F)(F)F)CN(C(=O)O)C1
InChIInChI=1S/C9H12F3NO4/c1-8(6(14)15)2-5(9(10,11)12)3-13(4-8)7(16)17/h5H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyIMYYMWPJLSUEMA-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.64
Rot. Bonds1

About 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid

3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid (PubChem CID 123772540) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
PubChem CID123772540
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(F)(F)F)CN(C(=O)O)C1
InChIInChI=1S/C9H12F3NO4/c1-8(6(14)15)2-5(9(10,11)12)3-13(4-8)7(16)17/h5H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyIMYYMWPJLSUEMA-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid (CID 123772540) is 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid is CC1(C(=O)O)CC(C(F)(F)F)CN(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is IMYYMWPJLSUEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-8(6(14)15)2-5(9(10,11)12)3-13(4-8)7(16)17/h5H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123772540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).