2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane

C10H9F3O2 — CID 139822702

IUPAC2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane
SMILESCOc1ccc(C2CO2)cc1C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-14-8-3-2-6(9-5-15-9)4-7(8)10(11,12)13/h2-4,9H,5H2,1H3
InChIKeyQRZLKTIXKAFGQP-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.79
Rot. Bonds2

About 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane

2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane (PubChem CID 139822702) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane
PubChem CID139822702
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane
SMILESCOc1ccc(C2CO2)cc1C(F)(F)F
InChIInChI=1S/C10H9F3O2/c1-14-8-3-2-6(9-5-15-9)4-7(8)10(11,12)13/h2-4,9H,5H2,1H3
InChIKeyQRZLKTIXKAFGQP-UHFFFAOYSA-N
XLogP2.79
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.79
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-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane (CID 139822702) is 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane is COc1ccc(C2CO2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane?
The InChIKey is QRZLKTIXKAFGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-14-8-3-2-6(9-5-15-9)4-7(8)10(11,12)13/h2-4,9H,5H2,1H3.
What are the key properties of 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane?
2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane has a molecular weight of 218.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 139822702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).