(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride

C12H21ClF3NO2 — CID 67295837

IUPAC(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride
SMILESCCCCCC1CCN(OC(=O)C(F)(F)F)CC1.Cl
InChIInChI=1S/C12H20F3NO2.ClH/c1-2-3-4-5-10-6-8-16(9-7-10)18-11(17)12(13,14)15;/h10H,2-9H2,1H3;1H
InChIKeyQPTZQQBEMFJZCI-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.72
Rot. Bonds5

About (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride

(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride (PubChem CID 67295837) has the molecular formula C12H21ClF3NO2 and a molecular weight of 303.75 g/mol. Its IUPAC name is (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride.

Molecular Properties

Compound Name(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride
PubChem CID67295837
Molecular FormulaC12H21ClF3NO2
Molecular Weight303.75 g/mol
Exact Mass303.12
IUPAC Name(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride
SMILESCCCCCC1CCN(OC(=O)C(F)(F)F)CC1.Cl
InChIInChI=1S/C12H20F3NO2.ClH/c1-2-3-4-5-10-6-8-16(9-7-10)18-11(17)12(13,14)15;/h10H,2-9H2,1H3;1H
InChIKeyQPTZQQBEMFJZCI-UHFFFAOYSA-N
XLogP3.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride?
The IUPAC name of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride (CID 67295837) is (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride.
What is the SMILES notation for (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride?
The canonical SMILES for (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride is CCCCCC1CCN(OC(=O)C(F)(F)F)CC1.Cl.
What is the InChIKey of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride?
The InChIKey is QPTZQQBEMFJZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2.ClH/c1-2-3-4-5-10-6-8-16(9-7-10)18-11(17)12(13,14)15;/h10H,2-9H2,1H3;1H.
What are the key properties of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride?
(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride is sourced from PubChem (CID 67295837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).