1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

C27H15F9O — CID 135223713

IUPAC1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C27H15F9O/c1-14-2-4-15(5-3-14)19-10-11-20(25(31)24(19)30)16-6-8-17(9-7-16)27(35,36)37-18-12-21(28)23(22(29)13-18)26(32,33)34/h2-13H,1H3
InChIKeyJSNGFGBLOYIJII-UHFFFAOYSA-N
MW526.40 g/mol
LogP9.03
Rot. Bonds5

About 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 135223713) has the molecular formula C27H15F9O and a molecular weight of 526.40 g/mol. Its IUPAC name is 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
PubChem CID135223713
Molecular FormulaC27H15F9O
Molecular Weight526.40 g/mol
Exact Mass526.10
IUPAC Name1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)cc3)c(F)c2F)cc1
InChIInChI=1S/C27H15F9O/c1-14-2-4-15(5-3-14)19-10-11-20(25(31)24(19)30)16-6-8-17(9-7-16)27(35,36)37-18-12-21(28)23(22(29)13-18)26(32,33)34/h2-13H,1H3
InChIKeyJSNGFGBLOYIJII-UHFFFAOYSA-N
XLogP9.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.40
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
1-[4-[[3,5-difluoro-4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 135223779
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-(4-fluorophenyl)benzene
CID 135223742
5-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999007
[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
CID 21363258
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223746
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 135223702
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
CID 158309078

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The IUPAC name of 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 135223713) is 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
The InChIKey is JSNGFGBLOYIJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F9O/c1-14-2-4-15(5-3-14)19-10-11-20(25(31)24(19)30)16-6-8-17(9-7-16)27(35,36)37-18-12-21(28)23(22(29)13-18)26(32,33)34/h2-13H,1H3.
What are the key properties of 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 526.40 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 135223713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).