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

C12H20F3NO2 — CID 67295838

IUPAC(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCCC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-3-4-5-10-6-8-16(9-7-10)18-11(17)12(13,14)15/h10H,2-9H2,1H3
InChIKeyZNXLJJFAYAVJKR-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.30
Rot. Bonds5

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

(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 67295838) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID67295838
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESCCCCCC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-3-4-5-10-6-8-16(9-7-10)18-11(17)12(13,14)15/h10H,2-9H2,1H3
InChIKeyZNXLJJFAYAVJKR-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.30
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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Related Compounds

(4-Pentylpiperidin-1-yl) 2,2,2-trifluoroacetate;hydrochloride
CID 67295837
[4-[(Dimethylamino)methyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 69796799
[4-[2-(Dimethylamino)ethyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 69796850
(4-Methyl-1-oxidopiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 87894400
[4-[2-[1-(2,2-Difluoroethyl)azetidin-3-yl]ethyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 140777271
(3-Methylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 150779247
[4-(Difluoromethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174656231
(2,2,6-Trimethylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 101628378
(3-Ethylpiperidin-1-yl) acetate
CID 174686534

Frequently Asked Questions

What is the IUPAC name of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate (CID 67295838) is (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate is CCCCCC1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is ZNXLJJFAYAVJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-3-4-5-10-6-8-16(9-7-10)18-11(17)12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of (4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate?
(4-pentylpiperidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 267.29 g/mol, XLogP of 3.30, 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 is sourced from PubChem (CID 67295838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).