[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate

C12H6Cl2F5NO3 — CID 57257156

IUPAC[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)ONC(c2cc(F)c(Cl)cc2F)=C1Cl
InChIInChI=1S/C12H6Cl2F5NO3/c1-4(21)22-11(12(17,18)19)10(14)9(20-23-11)5-2-8(16)6(13)3-7(5)15/h2-3,20H,1H3
InChIKeyRTZJEPFBJHBPLM-UHFFFAOYSA-N
MW378.08 g/mol
LogP3.88
Rot. Bonds2

About [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate

[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate (PubChem CID 57257156) has the molecular formula C12H6Cl2F5NO3 and a molecular weight of 378.08 g/mol. Its IUPAC name is [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
PubChem CID57257156
Molecular FormulaC12H6Cl2F5NO3
Molecular Weight378.08 g/mol
Exact Mass376.96
IUPAC Name[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)ONC(c2cc(F)c(Cl)cc2F)=C1Cl
InChIInChI=1S/C12H6Cl2F5NO3/c1-4(21)22-11(12(17,18)19)10(14)9(20-23-11)5-2-8(16)6(13)3-7(5)15/h2-3,20H,1H3
InChIKeyRTZJEPFBJHBPLM-UHFFFAOYSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.08
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 57203864
[4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
CID 57290606

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
The IUPAC name of [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate (CID 57257156) is [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate.
What is the SMILES notation for [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
The canonical SMILES for [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate is CC(=O)OC1(C(F)(F)F)ONC(c2cc(F)c(Cl)cc2F)=C1Cl.
What is the InChIKey of [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
The InChIKey is RTZJEPFBJHBPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F5NO3/c1-4(21)22-11(12(17,18)19)10(14)9(20-23-11)5-2-8(16)6(13)3-7(5)15/h2-3,20H,1H3.
What are the key properties of [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate has a molecular weight of 378.08 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate is sourced from PubChem (CID 57257156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).