2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid

C14H13F4NO4 — CID 66732508

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C14H13F4NO4/c15-10-6-8(14(16,17)18)1-2-9(10)11-5-7(12(20)21)3-4-19(11)13(22)23/h1-2,6-7,11H,3-5H2,(H,20,21)(H,22,23)
InChIKeyHXIGXWSJYDLMIK-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.36
Rot. Bonds2

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid

2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid (PubChem CID 66732508) has the molecular formula C14H13F4NO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
PubChem CID66732508
Molecular FormulaC14H13F4NO4
Molecular Weight335.25 g/mol
Exact Mass335.08
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C14H13F4NO4/c15-10-6-8(14(16,17)18)1-2-9(10)11-5-7(12(20)21)3-4-19(11)13(22)23/h1-2,6-7,11H,3-5H2,(H,20,21)(H,22,23)
InChIKeyHXIGXWSJYDLMIK-UHFFFAOYSA-N
XLogP3.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid (CID 66732508) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)O)C(c2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is HXIGXWSJYDLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO4/c15-10-6-8(14(16,17)18)1-2-9(10)11-5-7(12(20)21)3-4-19(11)13(22)23/h1-2,6-7,11H,3-5H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid?
2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 335.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 66732508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).