3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane

C13H9F3O — CID 139927484

IUPAC3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane
SMILESC=CC1OC1(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H9F3O/c1-2-11-12(17-11,13(14,15)16)9-8-10-6-4-3-5-7-10/h2-7,11H,1H2
InChIKeyUDKFZPCCEBCUHK-UHFFFAOYSA-N
MW238.21 g/mol
LogP2.92
Rot. Bonds1

About 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane

3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane (PubChem CID 139927484) has the molecular formula C13H9F3O and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane
PubChem CID139927484
Molecular FormulaC13H9F3O
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Name3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane
SMILESC=CC1OC1(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H9F3O/c1-2-11-12(17-11,13(14,15)16)9-8-10-6-4-3-5-7-10/h2-7,11H,1H2
InChIKeyUDKFZPCCEBCUHK-UHFFFAOYSA-N
XLogP2.92
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Ethoxy-3,3-difluoro-1-propenyl)benzene
CID 5387445
2-(1,1-Difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane
CID 12038415
1-Fluoro-4-(3-prop-2-enoxyprop-1-ynyl)benzene
CID 86065255
Benzene, 1-[3-(2-propenyloxy)-1-propynyl]-4-(trifluoromethyl)-
CID 11402200
[(E)-3-(trifluoromethoxy)prop-1-enyl]benzene
CID 21696255
trans-1-Phenyl-3,4-epoxy-1-pentyne
CID 539078
Benzene, [3-(2-propenyloxy)-1-propynyl]-
CID 10057982
2-[(E)-2-phenylethenyl]oxirane
CID 10909705
Benzene, [3-[(2-methyl-2-propenyl)oxy]-1-propynyl]-
CID 11159747
1-(3-Prop-2-enoxy-2-prop-2-ynoxypropyl)tellanyl-4-(trifluoromethyl)benzene
CID 10895184
1-(2-Prop-2-ynoxybutyltellanyl)-4-(trifluoromethyl)benzene
CID 85708468
[1-(Trifluoromethyl)vinyl](3-phenylallyl) ether
CID 102282204

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
The IUPAC name of 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane (CID 139927484) is 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane.
What is the SMILES notation for 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
The canonical SMILES for 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane is C=CC1OC1(C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
The InChIKey is UDKFZPCCEBCUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O/c1-2-11-12(17-11,13(14,15)16)9-8-10-6-4-3-5-7-10/h2-7,11H,1H2.
What are the key properties of 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane?
3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane has a molecular weight of 238.21 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-(2-phenylethynyl)-2-(trifluoromethyl)oxirane is sourced from PubChem (CID 139927484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).