4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile

C25H19F4NO3 — CID 122500831

IUPAC4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCC1COC(c2ccc(-c3cc(F)c(-c4ccc(C#N)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C25H19F4NO3/c1-31-11-14-12-32-25(33-13-14)16-4-5-19(21(27)7-16)18-8-22(28)24(23(29)9-18)15-2-3-17(10-30)20(26)6-15/h2-9,14,25H,11-13H2,1H3
InChIKeyJJKIMKYBNCTCJM-UHFFFAOYSA-N
MW457.42 g/mol
LogP5.76
Rot. Bonds5

About 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile

4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 122500831) has the molecular formula C25H19F4NO3 and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID122500831
Molecular FormulaC25H19F4NO3
Molecular Weight457.42 g/mol
Exact Mass457.13
IUPAC Name4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCC1COC(c2ccc(-c3cc(F)c(-c4ccc(C#N)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C25H19F4NO3/c1-31-11-14-12-32-25(33-13-14)16-4-5-19(21(27)7-16)18-8-22(28)24(23(29)9-18)15-2-3-17(10-30)20(26)6-15/h2-9,14,25H,11-13H2,1H3
InChIKeyJJKIMKYBNCTCJM-UHFFFAOYSA-N
XLogP5.76
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029
2-[4-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 138459014
2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858223
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
CID 175875476
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-(ethenoxymethyl)oxane
CID 122500751
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
CID 135161744
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile (CID 122500831) is 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile is COCC1COC(c2ccc(-c3cc(F)c(-c4ccc(C#N)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is JJKIMKYBNCTCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO3/c1-31-11-14-12-32-25(33-13-14)16-4-5-19(21(27)7-16)18-8-22(28)24(23(29)9-18)15-2-3-17(10-30)20(26)6-15/h2-9,14,25H,11-13H2,1H3.
What are the key properties of 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile?
4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 457.42 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 122500831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).