2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane

C14H17F3O2 — CID 91501744

IUPAC2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESCC(C)Cc1ccc(OCC2CO2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-9(2)5-10-3-4-11(18-7-12-8-19-12)6-13(10)14(15,16)17/h3-4,6,9,12H,5,7-8H2,1-2H3
InChIKeyDHOOOZYWNCCFEF-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.68
Rot. Bonds5

About 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane

2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane (PubChem CID 91501744) has the molecular formula C14H17F3O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
PubChem CID91501744
Molecular FormulaC14H17F3O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESCC(C)Cc1ccc(OCC2CO2)cc1C(F)(F)F
InChIInChI=1S/C14H17F3O2/c1-9(2)5-10-3-4-11(18-7-12-8-19-12)6-13(10)14(15,16)17/h3-4,6,9,12H,5,7-8H2,1-2H3
InChIKeyDHOOOZYWNCCFEF-UHFFFAOYSA-N
XLogP3.68
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356
2-[[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]methyl]oxirane
CID 59791148
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263
(4S)-2,2-dimethyl-4-[[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 70932710
3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol
CID 87904637
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
(2S)-2-[(3-chloro-4-methylphenoxy)methyl]oxirane
CID 40802006
[4-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 62383274
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane (CID 91501744) is 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane is CC(C)Cc1ccc(OCC2CO2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane?
The InChIKey is DHOOOZYWNCCFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2/c1-9(2)5-10-3-4-11(18-7-12-8-19-12)6-13(10)14(15,16)17/h3-4,6,9,12H,5,7-8H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane?
2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane has a molecular weight of 274.28 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-3-(trifluoromethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 91501744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).