2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane

C14H17F3O3 — CID 86112791

IUPAC2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane
SMILESCC(C)(C)C1(COc2ccc(OC(F)(F)F)cc2)CO1
InChIInChI=1S/C14H17F3O3/c1-12(2,3)13(9-19-13)8-18-10-4-6-11(7-5-10)20-14(15,16)17/h4-7H,8-9H2,1-3H3
InChIKeyJMHMIFBITDURDB-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.78
Rot. Bonds4

About 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane

2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane (PubChem CID 86112791) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane
PubChem CID86112791
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane
SMILESCC(C)(C)C1(COc2ccc(OC(F)(F)F)cc2)CO1
InChIInChI=1S/C14H17F3O3/c1-12(2,3)13(9-19-13)8-18-10-4-6-11(7-5-10)20-14(15,16)17/h4-7H,8-9H2,1-3H3
InChIKeyJMHMIFBITDURDB-UHFFFAOYSA-N
XLogP3.78
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 59767520
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
3-[[4-(trifluoromethoxy)phenoxy]methyl]azetidine
CID 71133733
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
N-methyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]methanamine
CID 66025755
1-(2,2,3,3-tetramethylcyclopropyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843444
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]oxan-4-ol
CID 65148770
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane (CID 86112791) is 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane is CC(C)(C)C1(COc2ccc(OC(F)(F)F)cc2)CO1.
What is the InChIKey of 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane?
The InChIKey is JMHMIFBITDURDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-12(2,3)13(9-19-13)8-18-10-4-6-11(7-5-10)20-14(15,16)17/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane?
2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane has a molecular weight of 290.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[[4-(trifluoromethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 86112791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).