4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile

C26H19F6NO2 — CID 175875476

IUPAC4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
SMILESCCCC1COC(c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H19F6NO2/c1-2-3-13-11-34-26(35-12-13)16-8-22(31)25(23(32)9-16)15-6-20(29)24(21(30)7-15)14-4-18(27)17(10-33)19(28)5-14/h4-9,13,26H,2-3,11-12H2,1H3
InChIKeyFAUYAMLMHBMDND-UHFFFAOYSA-N
MW491.43 g/mol
LogP7.19
Rot. Bonds5

About 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile

4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile (PubChem CID 175875476) has the molecular formula C26H19F6NO2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
PubChem CID175875476
Molecular FormulaC26H19F6NO2
Molecular Weight491.43 g/mol
Exact Mass491.13
IUPAC Name4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
SMILESCCCC1COC(c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C26H19F6NO2/c1-2-3-13-11-34-26(35-12-13)16-8-22(31)25(23(32)9-16)15-6-20(29)24(21(30)7-15)14-4-18(27)17(10-33)19(28)5-14/h4-9,13,26H,2-3,11-12H2,1H3
InChIKeyFAUYAMLMHBMDND-UHFFFAOYSA-N
XLogP7.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[4-(4-chlorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54471568
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane
CID 67685872
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 162747215
5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 134554690
4-[2,6-difluoro-4-[2-fluoro-4-[5-(methoxymethyl)-1,3-dioxan-2-yl]phenyl]phenyl]-2-fluorobenzonitrile
CID 122500831
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile (CID 175875476) is 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile is CCCC1COC(c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile?
The InChIKey is FAUYAMLMHBMDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NO2/c1-2-3-13-11-34-26(35-12-13)16-8-22(31)25(23(32)9-16)15-6-20(29)24(21(30)7-15)14-4-18(27)17(10-33)19(28)5-14/h4-9,13,26H,2-3,11-12H2,1H3.
What are the key properties of 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile?
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile has a molecular weight of 491.43 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 175875476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).