prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

C11H9F3N2O3 — CID 2727277

IUPACprop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C11H9F3N2O3/c1-2-5-18-10(17)16-8-3-4-9(15-6-8)19-7-11(12,13)14/h1,3-4,6H,5,7H2,(H,16,17)
InChIKeyVPBIPJPHROZBRT-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.20
Rot. Bonds4

About prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (PubChem CID 2727277) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
PubChem CID2727277
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Nameprop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESC#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C11H9F3N2O3/c1-2-5-18-10(17)16-8-3-4-9(15-6-8)19-7-11(12,13)14/h1,3-4,6H,5,7H2,(H,16,17)
InChIKeyVPBIPJPHROZBRT-UHFFFAOYSA-N
XLogP2.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The IUPAC name of prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (CID 2727277) is prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is C#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The InChIKey is VPBIPJPHROZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-2-5-18-10(17)16-8-3-4-9(15-6-8)19-7-11(12,13)14/h1,3-4,6H,5,7H2,(H,16,17).
What are the key properties of prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate has a molecular weight of 274.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 2727277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).