3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H15F3N2O2 — CID 56787336

IUPAC3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC#CCN(Cc1ccco1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H15F3N2O2/c1-2-6-18(9-11-4-3-8-21-11)12-5-7-19(13(12)20)10-14(15,16)17/h1,3-4,8,12H,5-7,9-10H2
InChIKeyXULCYLOACYUMCW-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.88
Rot. Bonds5

About 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 56787336) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID56787336
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC#CCN(Cc1ccco1)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H15F3N2O2/c1-2-6-18(9-11-4-3-8-21-11)12-5-7-19(13(12)20)10-14(15,16)17/h1,3-4,8,12H,5-7,9-10H2
InChIKeyXULCYLOACYUMCW-UHFFFAOYSA-N
XLogP1.88
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 56787336) is 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is C#CCN(Cc1ccco1)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is XULCYLOACYUMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-2-6-18(9-11-4-3-8-21-11)12-5-7-19(13(12)20)10-14(15,16)17/h1,3-4,8,12H,5-7,9-10H2.
What are the key properties of 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 300.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 56787336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).