1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene

C26H14F8O — CID 134477250

IUPAC1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
SMILESCc1c(OC(F)(F)c2c(F)cc(-c3ccc(-c4ccccc4)cc3F)cc2F)cc(F)c(F)c1F
InChIInChI=1S/C26H14F8O/c1-13-22(12-21(30)25(32)24(13)31)35-26(33,34)23-19(28)10-16(11-20(23)29)17-8-7-15(9-18(17)27)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyWIRJTGWKLZIAPR-UHFFFAOYSA-N
MW494.38 g/mol
LogP8.29
Rot. Bonds5

About 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene

1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene (PubChem CID 134477250) has the molecular formula C26H14F8O and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
PubChem CID134477250
Molecular FormulaC26H14F8O
Molecular Weight494.38 g/mol
Exact Mass494.09
IUPAC Name1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene
SMILESCc1c(OC(F)(F)c2c(F)cc(-c3ccc(-c4ccccc4)cc3F)cc2F)cc(F)c(F)c1F
InChIInChI=1S/C26H14F8O/c1-13-22(12-21(30)25(32)24(13)31)35-26(33,34)23-19(28)10-16(11-20(23)29)17-8-7-15(9-18(17)27)14-5-3-2-4-6-14/h2-12H,1H3
InChIKeyWIRJTGWKLZIAPR-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
[4-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 129130663
2-[[3,4-difluoro-5-(fluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 134479170
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]phosphane
CID 134374990
6-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-iodonaphthalene
CID 138458885
5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 168896952
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
5-[4-[4-(4-butylphenyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59329730
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 59814115
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 158177832
5-(4-butylphenyl)-2-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-1,3-difluorobenzene
CID 59328366

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
The IUPAC name of 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene (CID 134477250) is 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene.
What is the SMILES notation for 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
The canonical SMILES for 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene is Cc1c(OC(F)(F)c2c(F)cc(-c3ccc(-c4ccccc4)cc3F)cc2F)cc(F)c(F)c1F.
What is the InChIKey of 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
The InChIKey is WIRJTGWKLZIAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F8O/c1-13-22(12-21(30)25(32)24(13)31)35-26(33,34)23-19(28)10-16(11-20(23)29)17-8-7-15(9-18(17)27)14-5-3-2-4-6-14/h2-12H,1H3.
What are the key properties of 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene?
1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene has a molecular weight of 494.38 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-difluoro-4-(2-fluoro-4-phenylphenyl)phenyl]-difluoromethoxy]-3,4,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 134477250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).