(3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate

C9H14F3NO3 — CID 172635435

IUPAC(3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESCCC1CN(OC(=O)C(F)(F)F)CCC1O
InChIInChI=1S/C9H14F3NO3/c1-2-6-5-13(4-3-7(6)14)16-8(15)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyYRLNSMLGHWXTOQ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.10
Rot. Bonds2

About (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate

(3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate (PubChem CID 172635435) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate
PubChem CID172635435
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name(3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate
SMILESCCC1CN(OC(=O)C(F)(F)F)CCC1O
InChIInChI=1S/C9H14F3NO3/c1-2-6-5-13(4-3-7(6)14)16-8(15)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyYRLNSMLGHWXTOQ-UHFFFAOYSA-N
XLogP1.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate (CID 172635435) is (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate is CCC1CN(OC(=O)C(F)(F)F)CCC1O.
What is the InChIKey of (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is YRLNSMLGHWXTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-2-6-5-13(4-3-7(6)14)16-8(15)9(10,11)12/h6-7,14H,2-5H2,1H3.
What are the key properties of (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate?
(3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 241.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4-hydroxypiperidin-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 172635435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).