(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate

C14H14F3NO4 — CID 123933976

IUPAC(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)13(20)22-12(19)9-1-3-10(4-2-9)21-11-5-7-18-8-6-11/h1-4,11,18H,5-8H2
InChIKeyZQUCZONZABQPSL-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.06
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate

(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate (PubChem CID 123933976) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate
PubChem CID123933976
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate
SMILESO=C(OC(=O)C(F)(F)F)c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)13(20)22-12(19)9-1-3-10(4-2-9)21-11-5-7-18-8-6-11/h1-4,11,18H,5-8H2
InChIKeyZQUCZONZABQPSL-UHFFFAOYSA-N
XLogP2.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate (CID 123933976) is (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate is O=C(OC(=O)C(F)(F)F)c1ccc(OC2CCNCC2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate?
The InChIKey is ZQUCZONZABQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)13(20)22-12(19)9-1-3-10(4-2-9)21-11-5-7-18-8-6-11/h1-4,11,18H,5-8H2.
What are the key properties of (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate?
(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate has a molecular weight of 317.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate is sourced from PubChem (CID 123933976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).