2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane

C16H12ClF3O2 — CID 175896916

IUPAC2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane
SMILESCC1OC1c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3O2/c1-9-15(21-9)13-7-6-12(8-14(13)16(18,19)20)22-11-4-2-10(17)3-5-11/h2-9,15H,1H3
InChIKeySQGAFDONJYRFHY-UHFFFAOYSA-N
MW328.72 g/mol
LogP5.61
Rot. Bonds3

About 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane

2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane (PubChem CID 175896916) has the molecular formula C16H12ClF3O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane
PubChem CID175896916
Molecular FormulaC16H12ClF3O2
Molecular Weight328.72 g/mol
Exact Mass328.05
IUPAC Name2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane
SMILESCC1OC1c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H12ClF3O2/c1-9-15(21-9)13-7-6-12(8-14(13)16(18,19)20)22-11-4-2-10(17)3-5-11/h2-9,15H,1H3
InChIKeySQGAFDONJYRFHY-UHFFFAOYSA-N
XLogP5.61
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.72
LogP ≤ 55.61
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-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane?
The IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane (CID 175896916) is 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane is CC1OC1c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane?
The InChIKey is SQGAFDONJYRFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O2/c1-9-15(21-9)13-7-6-12(8-14(13)16(18,19)20)22-11-4-2-10(17)3-5-11/h2-9,15H,1H3.
What are the key properties of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane?
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane has a molecular weight of 328.72 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyloxirane is sourced from PubChem (CID 175896916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).