2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane

C12H10F6O2 — CID 66336585

IUPAC2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane
SMILESCC1(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CO1
InChIInChI=1S/C12H10F6O2/c1-10(6-20-10)5-19-9-3-7(11(13,14)15)2-8(4-9)12(16,17)18/h2-4H,5-6H2,1H3
InChIKeyVRRSUYHDSKEHNB-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.89
Rot. Bonds3

About 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane

2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane (PubChem CID 66336585) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane
PubChem CID66336585
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane
SMILESCC1(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CO1
InChIInChI=1S/C12H10F6O2/c1-10(6-20-10)5-19-9-3-7(11(13,14)15)2-8(4-9)12(16,17)18/h2-4H,5-6H2,1H3
InChIKeyVRRSUYHDSKEHNB-UHFFFAOYSA-N
XLogP3.89
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane (CID 66336585) is 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane is CC1(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CO1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane?
The InChIKey is VRRSUYHDSKEHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-10(6-20-10)5-19-9-3-7(11(13,14)15)2-8(4-9)12(16,17)18/h2-4H,5-6H2,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane?
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane has a molecular weight of 300.20 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 66336585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).