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

C13H9Cl2F4NO3 — CID 57290606

IUPAC[4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)ONC(c2cc(C)c(Cl)cc2F)=C1Cl
InChIInChI=1S/C13H9Cl2F4NO3/c1-5-3-7(9(16)4-8(5)14)10-11(15)12(23-20-10,13(17,18)19)22-6(2)21/h3-4,20H,1-2H3
InChIKeyJOVQZECUWIVLCX-UHFFFAOYSA-N
MW374.12 g/mol
LogP4.05
Rot. Bonds2

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

[4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate (PubChem CID 57290606) has the molecular formula C13H9Cl2F4NO3 and a molecular weight of 374.12 g/mol. Its IUPAC name is [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
PubChem CID57290606
Molecular FormulaC13H9Cl2F4NO3
Molecular Weight374.12 g/mol
Exact Mass372.99
IUPAC Name[4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
SMILESCC(=O)OC1(C(F)(F)F)ONC(c2cc(C)c(Cl)cc2F)=C1Cl
InChIInChI=1S/C13H9Cl2F4NO3/c1-5-3-7(9(16)4-8(5)14)10-11(15)12(23-20-10,13(17,18)19)22-6(2)21/h3-4,20H,1-2H3
InChIKeyJOVQZECUWIVLCX-UHFFFAOYSA-N
XLogP4.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.12
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-3-(4-chloro-2,5-difluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate
CID 57257156
4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-ol
CID 57300375

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
The IUPAC name of [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate (CID 57290606) is [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate.
What is the SMILES notation for [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
The canonical SMILES for [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate is CC(=O)OC1(C(F)(F)F)ONC(c2cc(C)c(Cl)cc2F)=C1Cl.
What is the InChIKey of [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
The InChIKey is JOVQZECUWIVLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F4NO3/c1-5-3-7(9(16)4-8(5)14)10-11(15)12(23-20-10,13(17,18)19)22-6(2)21/h3-4,20H,1-2H3.
What are the key properties of [4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate?
[4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate has a molecular weight of 374.12 g/mol, XLogP of 4.05, 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-fluoro-5-methylphenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl] acetate is sourced from PubChem (CID 57290606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).