[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate

C12H14F3N3O3 — CID 175147723

IUPAC[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)OC1CCN(c2ccnc(OCC(F)(F)F)c2)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)7-20-10-5-8(1-3-17-10)18-4-2-9(6-18)21-11(16)19/h1,3,5,9H,2,4,6-7H2,(H2,16,19)
InChIKeyXAYOTYCHWDQKPR-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.70
Rot. Bonds4

About [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate

[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate (PubChem CID 175147723) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate
PubChem CID175147723
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)OC1CCN(c2ccnc(OCC(F)(F)F)c2)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)7-20-10-5-8(1-3-17-10)18-4-2-9(6-18)21-11(16)19/h1,3,5,9H,2,4,6-7H2,(H2,16,19)
InChIKeyXAYOTYCHWDQKPR-UHFFFAOYSA-N
XLogP1.70
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate (CID 175147723) is [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate is NC(=O)OC1CCN(c2ccnc(OCC(F)(F)F)c2)C1.
What is the InChIKey of [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate?
The InChIKey is XAYOTYCHWDQKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)7-20-10-5-8(1-3-17-10)18-4-2-9(6-18)21-11(16)19/h1,3,5,9H,2,4,6-7H2,(H2,16,19).
What are the key properties of [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate?
[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate has a molecular weight of 305.26 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175147723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).