1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene

C28H24F8O2 — CID 134222847

IUPAC1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
SMILESCCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C28H24F8O2/c1-2-37-14-15-3-5-16(6-4-15)19-8-9-20(27(34)26(19)33)28(35,36)38-18-12-23(31)25(24(32)13-18)17-7-10-21(29)22(30)11-17/h7-13,15-16H,2-6,14H2,1H3
InChIKeyQAVWRSZDNHWGNA-UHFFFAOYSA-N
MW544.48 g/mol
LogP8.63
Rot. Bonds8

About 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene

1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene (PubChem CID 134222847) has the molecular formula C28H24F8O2 and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
PubChem CID134222847
Molecular FormulaC28H24F8O2
Molecular Weight544.48 g/mol
Exact Mass544.16
IUPAC Name1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
SMILESCCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C28H24F8O2/c1-2-37-14-15-3-5-16(6-4-15)19-8-9-20(27(34)26(19)33)28(35,36)38-18-12-23(31)25(24(32)13-18)17-7-10-21(29)22(30)11-17/h7-13,15-16H,2-6,14H2,1H3
InChIKeyQAVWRSZDNHWGNA-UHFFFAOYSA-N
XLogP8.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-[4-(2-ethoxyethyl)cyclohexyl]phenyl]-2,3-difluorobenzene
CID 134222816
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[2-[4-(ethoxymethyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 134222817
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
1-(3,4-difluorophenyl)-4-[2-[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]-1,1-difluoroethoxy]-2,3-difluorobenzene
CID 118858878

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene (CID 134222847) is 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene is CCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(-c4ccc(F)c(F)c4)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene?
The InChIKey is QAVWRSZDNHWGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O2/c1-2-37-14-15-3-5-16(6-4-15)19-8-9-20(27(34)26(19)33)28(35,36)38-18-12-23(31)25(24(32)13-18)17-7-10-21(29)22(30)11-17/h7-13,15-16H,2-6,14H2,1H3.
What are the key properties of 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene?
1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene has a molecular weight of 544.48 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 134222847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).