(1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

C10H17F3NO2+ — CID 57468113

IUPAC(1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCC(C)[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H17F3NO2/c1-8(2)14(6-4-3-5-7-14)16-9(15)10(11,12)13/h8H,3-7H2,1-2H3/q+1
InChIKeyCGJFHDSWKFOCAJ-UHFFFAOYSA-N
MW240.24 g/mol
LogP2.42
Rot. Bonds2

About (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate

(1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (PubChem CID 57468113) has the molecular formula C10H17F3NO2+ and a molecular weight of 240.24 g/mol. Its IUPAC name is (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
PubChem CID57468113
Molecular FormulaC10H17F3NO2+
Molecular Weight240.24 g/mol
Exact Mass240.12
IUPAC Name(1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
SMILESCC(C)[N+]1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H17F3NO2/c1-8(2)14(6-4-3-5-7-14)16-9(15)10(11,12)13/h8H,3-7H2,1-2H3/q+1
InChIKeyCGJFHDSWKFOCAJ-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate (CID 57468113) is (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is CC(C)[N+]1(OC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is CGJFHDSWKFOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3NO2/c1-8(2)14(6-4-3-5-7-14)16-9(15)10(11,12)13/h8H,3-7H2,1-2H3/q+1.
What are the key properties of (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate?
(1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 240.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57468113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).