[2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate

C12H19F3N2O3 — CID 140770999

IUPAC[2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)CNC1CCN(C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(19)20-10(18)7-16-8-3-5-17(6-4-8)9-1-2-9/h8-10,16,18H,1-7H2
InChIKeyNOMZTDBTZCMPJK-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.63
Rot. Bonds5

About [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate

[2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate (PubChem CID 140770999) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate
PubChem CID140770999
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name[2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)CNC1CCN(C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(19)20-10(18)7-16-8-3-5-17(6-4-8)9-1-2-9/h8-10,16,18H,1-7H2
InChIKeyNOMZTDBTZCMPJK-UHFFFAOYSA-N
XLogP0.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate (CID 140770999) is [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate is O=C(OC(O)CNC1CCN(C2CC2)CC1)C(F)(F)F.
What is the InChIKey of [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
The InChIKey is NOMZTDBTZCMPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)11(19)20-10(18)7-16-8-3-5-17(6-4-8)9-1-2-9/h8-10,16,18H,1-7H2.
What are the key properties of [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate?
[2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate has a molecular weight of 296.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyclopropylpiperidin-4-yl)amino]-1-hydroxyethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140770999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).