5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane

C21H23F3O2 — CID 126764630

IUPAC5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
SMILESCCCOC1CCC(c2ccc(-c3ccc(C)c(F)c3F)cc2F)CO1
InChIInChI=1S/C21H23F3O2/c1-3-10-25-19-9-6-15(12-26-19)16-8-5-14(11-18(16)22)17-7-4-13(2)20(23)21(17)24/h4-5,7-8,11,15,19H,3,6,9-10,12H2,1-2H3
InChIKeyYESBBJLBJHIPFM-UHFFFAOYSA-N
MW364.41 g/mol
LogP5.73
Rot. Bonds5

About 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane

5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane (PubChem CID 126764630) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
PubChem CID126764630
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane
SMILESCCCOC1CCC(c2ccc(-c3ccc(C)c(F)c3F)cc2F)CO1
InChIInChI=1S/C21H23F3O2/c1-3-10-25-19-9-6-15(12-26-19)16-8-5-14(11-18(16)22)17-7-4-13(2)20(23)21(17)24/h4-5,7-8,11,15,19H,3,6,9-10,12H2,1-2H3
InChIKeyYESBBJLBJHIPFM-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-ethoxyoxane
CID 126764605
5-[4-(2,3-difluoro-4-methoxyphenyl)-2-fluorophenyl]-2-propoxyoxane
CID 126764647
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
5-[4-(4-ethyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765456
5-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-2-pentoxyoxane
CID 126765463
5-[2,3-difluoro-4-(3-fluoro-4-pentoxyphenyl)phenyl]-2-ethoxyoxane
CID 126765420
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
5-[4-(4-butyl-2-fluorophenyl)-2,3-difluorophenyl]-2-propoxyoxane
CID 126765173
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane (CID 126764630) is 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane is CCCOC1CCC(c2ccc(-c3ccc(C)c(F)c3F)cc2F)CO1.
What is the InChIKey of 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane?
The InChIKey is YESBBJLBJHIPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O2/c1-3-10-25-19-9-6-15(12-26-19)16-8-5-14(11-18(16)22)17-7-4-13(2)20(23)21(17)24/h4-5,7-8,11,15,19H,3,6,9-10,12H2,1-2H3.
What are the key properties of 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane?
5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane has a molecular weight of 364.41 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-methylphenyl)-2-fluorophenyl]-2-propoxyoxane is sourced from PubChem (CID 126764630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).