2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane

C13H14F2O — CID 12038415

IUPAC2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane
SMILESCC(=C(F)F)C1OC1CCc1ccccc1
InChIInChI=1S/C13H14F2O/c1-9(13(14)15)12-11(16-12)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyNMBDJCZVQMBRGK-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.56
Rot. Bonds4

About 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane

2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane (PubChem CID 12038415) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane.

Molecular Properties

Compound Name2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane
PubChem CID12038415
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane
SMILESCC(=C(F)F)C1OC1CCc1ccccc1
InChIInChI=1S/C13H14F2O/c1-9(13(14)15)12-11(16-12)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3
InChIKeyNMBDJCZVQMBRGK-UHFFFAOYSA-N
XLogP3.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylmethyl)oxirane
CID 94826
2-(3-Methylphenyl)oxirane
CID 152312
2-(2-Phenylethyl)oxirane
CID 135955
2-(4-Methylphenyl)oxirane
CID 108111
2-[(4-Methylphenyl)methyl]oxirane
CID 155603
(1S,2S)-(-)-1-Phenylpropylene oxide
CID 119448
(2-Allyloxyethyl)benzene
CID 84328
Trans-phenylpropylene oxide
CID 123339
2-[4-(Trifluoromethyl)phenyl]oxirane
CID 9990016
(1R,2R)-(+)-1-Phenylpropylene oxide
CID 10953562
2-Benzyloxirane, (S)-
CID 11018915
Oxirane, 2-methyl-3-phenyl-, cis-
CID 6452030

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane?
The IUPAC name of 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane (CID 12038415) is 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane.
What is the SMILES notation for 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane?
The canonical SMILES for 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane is CC(=C(F)F)C1OC1CCc1ccccc1.
What is the InChIKey of 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane?
The InChIKey is NMBDJCZVQMBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-9(13(14)15)12-11(16-12)8-7-10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3.
What are the key properties of 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane?
2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane has a molecular weight of 224.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroprop-1-en-2-yl)-3-(2-phenylethyl)oxirane is sourced from PubChem (CID 12038415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).