5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane

C30H25F9O2 — CID 123347475

IUPAC5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane
SMILESCCCCC(F)=C(F)c1ccc(-c2ccc(C3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)OC3)c(F)c2)c(F)c1
InChIInChI=1S/C30H25F9O2/c1-2-3-4-22(31)28(36)17-6-9-20(24(33)12-17)16-5-8-21(23(32)11-16)18-7-10-27(40-15-18)19-13-25(34)29(26(35)14-19)41-30(37,38)39/h5-6,8-9,11-14,18,27H,2-4,7,10,15H2,1H3
InChIKeyFFKDLPQDEOZOGW-UHFFFAOYSA-N
MW588.51 g/mol
LogP10.24
Rot. Bonds8

About 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane

5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane (PubChem CID 123347475) has the molecular formula C30H25F9O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane.

Molecular Properties

Compound Name5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane
PubChem CID123347475
Molecular FormulaC30H25F9O2
Molecular Weight588.51 g/mol
Exact Mass588.17
IUPAC Name5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane
SMILESCCCCC(F)=C(F)c1ccc(-c2ccc(C3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)OC3)c(F)c2)c(F)c1
InChIInChI=1S/C30H25F9O2/c1-2-3-4-22(31)28(36)17-6-9-20(24(33)12-17)16-5-8-21(23(32)11-16)18-7-10-27(40-15-18)19-13-25(34)29(26(35)14-19)41-30(37,38)39/h5-6,8-9,11-14,18,27H,2-4,7,10,15H2,1H3
InChIKeyFFKDLPQDEOZOGW-UHFFFAOYSA-N
XLogP10.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-(7-fluoro-2-propyl-1-benzothiophen-6-yl)oxane
CID 134408690
5-[2-[4-(1,2-difluorohept-1-enyl)-2,6-difluorophenyl]ethyl]-2-[2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]oxane
CID 123753535
5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine
CID 123331018
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 59329327
5-[difluoro-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 59328444
5-[4-[4-[2-(4-butylcyclohexyl)propyl]cyclohexyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710793
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
5-[4-[[4-(1,2-difluoropent-1-enyl)phenyl]-difluoromethoxy]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123528854
5-[4-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 123815222
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384447
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane?
The IUPAC name of 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane (CID 123347475) is 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane.
What is the SMILES notation for 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane?
The canonical SMILES for 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane is CCCCC(F)=C(F)c1ccc(-c2ccc(C3CCC(c4cc(F)c(OC(F)(F)F)c(F)c4)OC3)c(F)c2)c(F)c1.
What is the InChIKey of 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane?
The InChIKey is FFKDLPQDEOZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F9O2/c1-2-3-4-22(31)28(36)17-6-9-20(24(33)12-17)16-5-8-21(23(32)11-16)18-7-10-27(40-15-18)19-13-25(34)29(26(35)14-19)41-30(37,38)39/h5-6,8-9,11-14,18,27H,2-4,7,10,15H2,1H3.
What are the key properties of 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane?
5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane has a molecular weight of 588.51 g/mol, XLogP of 10.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]oxane is sourced from PubChem (CID 123347475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).