2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane

C15H13Cl2F3O2 — CID 54401339

IUPAC2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane
SMILESFC(Cl)C(F)(F)Oc1ccc(C(=CC2CO2)C2(Cl)CC2)cc1
InChIInChI=1S/C15H13Cl2F3O2/c16-13(18)15(19,20)22-10-3-1-9(2-4-10)12(7-11-8-21-11)14(17)5-6-14/h1-4,7,11,13H,5-6,8H2
InChIKeyVNQMVQRYIWSQPU-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.75
Rot. Bonds6

About 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane

2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane (PubChem CID 54401339) has the molecular formula C15H13Cl2F3O2 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane.

Molecular Properties

Compound Name2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane
PubChem CID54401339
Molecular FormulaC15H13Cl2F3O2
Molecular Weight353.17 g/mol
Exact Mass352.02
IUPAC Name2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane
SMILESFC(Cl)C(F)(F)Oc1ccc(C(=CC2CO2)C2(Cl)CC2)cc1
InChIInChI=1S/C15H13Cl2F3O2/c16-13(18)15(19,20)22-10-3-1-9(2-4-10)12(7-11-8-21-11)14(17)5-6-14/h1-4,7,11,13H,5-6,8H2
InChIKeyVNQMVQRYIWSQPU-UHFFFAOYSA-N
XLogP4.75
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[(2R)-2-chloro-1,1,2-trifluoroethoxy]phenol
CID 26596565
1-(2-chloro-1,1,2-trifluoroethoxy)-4-(4-methylphenyl)benzene
CID 20668720
4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
CID 71414939
(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
CID 46861363
2-bromo-4-(2-chloro-1,1,2-trifluoroethoxy)phenol
CID 13228506
2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline
CID 44717352
2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
CID 20530643
N-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 21203373
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-one
CID 146008854
3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
CID 70464458
4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoic acid
CID 56628976
(R)-cyclopropyl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 171208678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane?
The IUPAC name of 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane (CID 54401339) is 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane.
What is the SMILES notation for 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane?
The canonical SMILES for 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane is FC(Cl)C(F)(F)Oc1ccc(C(=CC2CO2)C2(Cl)CC2)cc1.
What is the InChIKey of 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane?
The InChIKey is VNQMVQRYIWSQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3O2/c16-13(18)15(19,20)22-10-3-1-9(2-4-10)12(7-11-8-21-11)14(17)5-6-14/h1-4,7,11,13H,5-6,8H2.
What are the key properties of 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane?
2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane has a molecular weight of 353.17 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chlorocyclopropyl)-2-[4-(2-chloro-1,1,2-trifluoroethoxy)phenyl]ethenyl]oxirane is sourced from PubChem (CID 54401339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).