2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane

C12H9F7O — CID 71345448

IUPAC2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)c1ccc(CC2CO2)cc1
InChIInChI=1S/C12H9F7O/c13-10(14,11(15,16)12(17,18)19)8-3-1-7(2-4-8)5-9-6-20-9/h1-4,9H,5-6H2
InChIKeyCEXDSECOBNBQNX-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.92
Rot. Bonds4

About 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane

2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane (PubChem CID 71345448) has the molecular formula C12H9F7O and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane
PubChem CID71345448
Molecular FormulaC12H9F7O
Molecular Weight302.19 g/mol
Exact Mass302.05
IUPAC Name2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane
SMILESFC(F)(F)C(F)(F)C(F)(F)c1ccc(CC2CO2)cc1
InChIInChI=1S/C12H9F7O/c13-10(14,11(15,16)12(17,18)19)8-3-1-7(2-4-8)5-9-6-20-9/h1-4,9H,5-6H2
InChIKeyCEXDSECOBNBQNX-UHFFFAOYSA-N
XLogP3.92
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylmethyl)oxirane
CID 94826
2-(2-Phenylethyl)oxirane
CID 135955
2-[(4-Methylphenyl)methyl]oxirane
CID 155603
2-[4-(Trifluoromethyl)phenyl]oxirane
CID 9990016
2-Benzyloxirane, (S)-
CID 11018915
1-(Perfluoropropyl)-5-phenylpentanol
CID 25137230
1,1,1-Trifluoro-3-phenylpropan-2-ol
CID 2781530
2-Benzyloxirane, (R)-
CID 11018916
2-(4-(Trifluoromethyl)phenyl)ethan-1-ol
CID 11275510
2-Methyl-2-[4-(trifluoromethyl)phenyl]oxirane
CID 16735287
1,1,1,2,2-Pentafluoro-7-phenyl-3-heptanol
CID 25137233
2-(Difluoromethoxy)ethylbenzene
CID 68508698

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane (CID 71345448) is 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane is FC(F)(F)C(F)(F)C(F)(F)c1ccc(CC2CO2)cc1.
What is the InChIKey of 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane?
The InChIKey is CEXDSECOBNBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O/c13-10(14,11(15,16)12(17,18)19)8-3-1-7(2-4-8)5-9-6-20-9/h1-4,9H,5-6H2.
What are the key properties of 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane?
2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane has a molecular weight of 302.19 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]oxirane is sourced from PubChem (CID 71345448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).