(4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one

C8H7F3O2 — CID 89441942

IUPAC(4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one
SMILESC#C[C@H]1CC(=O)OC1CC(F)(F)F
InChIInChI=1S/C8H7F3O2/c1-2-5-3-7(12)13-6(5)4-8(9,10)11/h1,5-6H,3-4H2/t5-,6?/m0/s1
InChIKeyPFWDXPIBPMFCCH-ZBHICJROSA-N
MW192.14 g/mol
LogP1.50
Rot. Bonds1

About (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one

(4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one (PubChem CID 89441942) has the molecular formula C8H7F3O2 and a molecular weight of 192.14 g/mol. Its IUPAC name is (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one
PubChem CID89441942
Molecular FormulaC8H7F3O2
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Name(4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one
SMILESC#C[C@H]1CC(=O)OC1CC(F)(F)F
InChIInChI=1S/C8H7F3O2/c1-2-5-3-7(12)13-6(5)4-8(9,10)11/h1,5-6H,3-4H2/t5-,6?/m0/s1
InChIKeyPFWDXPIBPMFCCH-ZBHICJROSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one?
The IUPAC name of (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one (CID 89441942) is (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one.
What is the SMILES notation for (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one?
The canonical SMILES for (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one is C#C[C@H]1CC(=O)OC1CC(F)(F)F.
What is the InChIKey of (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one?
The InChIKey is PFWDXPIBPMFCCH-ZBHICJROSA-N. The full InChI is InChI=1S/C8H7F3O2/c1-2-5-3-7(12)13-6(5)4-8(9,10)11/h1,5-6H,3-4H2/t5-,6?/m0/s1.
What are the key properties of (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one?
(4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one has a molecular weight of 192.14 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethynyl-5-(2,2,2-trifluoroethyl)oxolan-2-one is sourced from PubChem (CID 89441942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).