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

C17H20F3NO4-2 — CID 21152978

IUPACoxalate;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)/p-2
InChIKeyBIDDYVAFUFGUDW-UHFFFAOYSA-L
MW359.34 g/mol
LogP0.78
Rot. Bonds3

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

oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 21152978) has the molecular formula C17H20F3NO4-2 and a molecular weight of 359.34 g/mol. Its IUPAC name is oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Nameoxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID21152978
Molecular FormulaC17H20F3NO4-2
Molecular Weight359.34 g/mol
Exact Mass359.14
IUPAC Nameoxalate;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)/p-2
InChIKeyBIDDYVAFUFGUDW-UHFFFAOYSA-L
XLogP0.78
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine (CID 21152978) is oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for oxalate;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 oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is BIDDYVAFUFGUDW-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine?
oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 359.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalate;1-propyl-3-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 21152978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).