2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine

C13H17F3N2 — CID 63051253

IUPAC2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine
SMILESNCC(c1cc(F)c(F)c(F)c1)N1CCCCC1
InChIInChI=1S/C13H17F3N2/c14-10-6-9(7-11(15)13(10)16)12(8-17)18-4-2-1-3-5-18/h6-7,12H,1-5,8,17H2
InChIKeyPFSOOXPVIXWXER-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.59
Rot. Bonds3

About 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine

2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 63051253) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine
PubChem CID63051253
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine
SMILESNCC(c1cc(F)c(F)c(F)c1)N1CCCCC1
InChIInChI=1S/C13H17F3N2/c14-10-6-9(7-11(15)13(10)16)12(8-17)18-4-2-1-3-5-18/h6-7,12H,1-5,8,17H2
InChIKeyPFSOOXPVIXWXER-UHFFFAOYSA-N
XLogP2.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine (CID 63051253) is 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine is NCC(c1cc(F)c(F)c(F)c1)N1CCCCC1.
What is the InChIKey of 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is PFSOOXPVIXWXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c14-10-6-9(7-11(15)13(10)16)12(8-17)18-4-2-1-3-5-18/h6-7,12H,1-5,8,17H2.
What are the key properties of 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine?
2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 258.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-2-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 63051253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).