oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine

C17H22F3NO4 — CID 3053802

IUPACoxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
SMILESCCCN1CCCC(c2cccc(C(F)(F)F)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H20F3N.C2H2O4/c1-2-8-19-9-4-6-13(11-19)12-5-3-7-14(10-12)15(16,17)18;3-1(4)2(5)6/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIDDYVAFUFGUDW-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.45
Rot. Bonds3

About oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine

oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 3053802) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Nameoxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID3053802
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Nameoxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
SMILESCCCN1CCCC(c2cccc(C(F)(F)F)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C15H20F3N.C2H2O4/c1-2-8-19-9-4-6-13(11-19)12-5-3-7-14(10-12)15(16,17)18;3-1(4)2(5)6/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIDDYVAFUFGUDW-UHFFFAOYSA-N
XLogP3.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine (CID 3053802) is oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine is CCCN1CCCC(c2cccc(C(F)(F)F)c2)C1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is BIDDYVAFUFGUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N.C2H2O4/c1-2-8-19-9-4-6-13(11-19)12-5-3-7-14(10-12)15(16,17)18;3-1(4)2(5)6/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 361.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 3053802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).