1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene

C22H14F8O4 — CID 175815451

IUPAC1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene
SMILESCOc1cc(-c2cc(OC(F)(F)F)cc(F)c2F)c(OC)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H14F8O4/c1-31-18-10-15(16-7-13(34-22(28,29)30)8-17(23)20(16)24)19(32-2)9-14(18)11-4-3-5-12(6-11)33-21(25,26)27/h3-10H,1-2H3
InChIKeyLFDNCPJKZPEMMQ-UHFFFAOYSA-N
MW494.33 g/mol
LogP7.11
Rot. Bonds6

About 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene

1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 175815451) has the molecular formula C22H14F8O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID175815451
Molecular FormulaC22H14F8O4
Molecular Weight494.33 g/mol
Exact Mass494.08
IUPAC Name1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene
SMILESCOc1cc(-c2cc(OC(F)(F)F)cc(F)c2F)c(OC)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H14F8O4/c1-31-18-10-15(16-7-13(34-22(28,29)30)8-17(23)20(16)24)19(32-2)9-14(18)11-4-3-5-12(6-11)33-21(25,26)27/h3-10H,1-2H3
InChIKeyLFDNCPJKZPEMMQ-UHFFFAOYSA-N
XLogP7.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene (CID 175815451) is 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene is COc1cc(-c2cc(OC(F)(F)F)cc(F)c2F)c(OC)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is LFDNCPJKZPEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F8O4/c1-31-18-10-15(16-7-13(34-22(28,29)30)8-17(23)20(16)24)19(32-2)9-14(18)11-4-3-5-12(6-11)33-21(25,26)27/h3-10H,1-2H3.
What are the key properties of 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene?
1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 494.33 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-5-(trifluoromethoxy)phenyl]-2,5-dimethoxy-4-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 175815451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).