(1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

C10H17F3NO2+ — CID 57468112

IUPAC(1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCCC[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H17F3NO2/c1-2-6-14(7-4-3-5-8-14)16-9(15)10(11,12)13/h2-8H2,1H3/q+1
InChIKeyVMYCDFBPMJXWGR-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.42
Rot. Bonds3

About (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

(1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468112) has the molecular formula C10H17F3NO2+ and a molecular weight of 240.24 g/mol. Its IUPAC name is (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468112
Molecular FormulaC10H17F3NO2+
Molecular Weight240.24 g/mol
Exact Mass240.12
IUPAC Name(1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCCC[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H17F3NO2/c1-2-6-14(7-4-3-5-8-14)16-9(15)10(11,12)13/h2-8H2,1H3/q+1
InChIKeyVMYCDFBPMJXWGR-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Ethylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468111
1-Propyl-1-methylpiperidinium trifluoroacetate
CID 129878166
1-Methylpiperidine;2,2,2-trifluoroacetic acid
CID 12593400
Piperidin-1-yl 2,2,2-trifluoroacetate
CID 17903767
1-Ethylpiperidine;2,2,2-trifluoroacetic acid
CID 22623625
(1-Methylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468105
(1-Propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468113
(1-Cyclohexylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468114
(1-Cyclobutylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468115
(4,4-Difluoropiperidin-1-yl) acetate
CID 66968438
1,1-Dimethylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 68947827
[4-[(Dimethylamino)methyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 69796799

Frequently Asked Questions

What is the IUPAC name of (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468112) is (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is CCC[N+]1(OC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is VMYCDFBPMJXWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3NO2/c1-2-6-14(7-4-3-5-8-14)16-9(15)10(11,12)13/h2-8H2,1H3/q+1.
What are the key properties of (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 240.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).