2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane

C12H7Cl3F6O — CID 154095982

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(CC(Cl)(Cl)Cl)CO2)c1
InChIInChI=1S/C12H7Cl3F6O/c13-10(14,15)4-9(5-22-9)6-1-7(11(16,17)18)3-8(2-6)12(19,20)21/h1-3H,4-5H2
InChIKeyMKZJAYOXIZTEDD-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.71
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane

2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane (PubChem CID 154095982) has the molecular formula C12H7Cl3F6O and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane
PubChem CID154095982
Molecular FormulaC12H7Cl3F6O
Molecular Weight387.53 g/mol
Exact Mass385.95
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(CC(Cl)(Cl)Cl)CO2)c1
InChIInChI=1S/C12H7Cl3F6O/c13-10(14,15)4-9(5-22-9)6-1-7(11(16,17)18)3-8(2-6)12(19,20)21/h1-3H,4-5H2
InChIKeyMKZJAYOXIZTEDD-UHFFFAOYSA-N
XLogP5.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-2-(2,2,2-trichloroethyl)oxirane
CID 21440287
2,2-bis[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-dioxane
CID 89263159
[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 83412581
3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine
CID 13339635
[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylcyclopropyl]methanamine
CID 62708708
2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-methyloxirane
CID 66336585
1-[3,5-bis(trifluoromethyl)phenyl]cyclopentan-1-amine
CID 83412159
3-chloro-4-[3-[2-(2,2,2-trichloroethyl)oxiran-2-yl]phenoxy]-1,2,5-thiadiazole
CID 139764598
CID 87457276
CID 87457276
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
CID 177305292
[1-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 117112227

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane (CID 154095982) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane is FC(F)(F)c1cc(C(F)(F)F)cc(C2(CC(Cl)(Cl)Cl)CO2)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane?
The InChIKey is MKZJAYOXIZTEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3F6O/c13-10(14,15)4-9(5-22-9)6-1-7(11(16,17)18)3-8(2-6)12(19,20)21/h1-3H,4-5H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane?
2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane has a molecular weight of 387.53 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2,2-trichloroethyl)oxirane is sourced from PubChem (CID 154095982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).