2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane

C30H23F13O4 — CID 89280353

IUPAC2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
SMILESCCCC1CCC(C(F)(F)Oc2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C30H23F13O4/c1-2-3-15-4-9-25(44-14-15)30(42,43)46-17-6-8-19(22(32)11-17)28(38,39)45-16-5-7-20(21(31)10-16)29(40,41)47-18-12-23(33)26(24(34)13-18)27(35,36)37/h5-8,10-13,15,25H,2-4,9,14H2,1H3
InChIKeyTYUCVZBQHQPRRU-UHFFFAOYSA-N
MW694.48 g/mol
LogP10.09
Rot. Bonds11

About 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane

2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane (PubChem CID 89280353) has the molecular formula C30H23F13O4 and a molecular weight of 694.48 g/mol. Its IUPAC name is 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane.

Molecular Properties

Compound Name2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
PubChem CID89280353
Molecular FormulaC30H23F13O4
Molecular Weight694.48 g/mol
Exact Mass694.14
IUPAC Name2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
SMILESCCCC1CCC(C(F)(F)Oc2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C30H23F13O4/c1-2-3-15-4-9-25(44-14-15)30(42,43)46-17-6-8-19(22(32)11-17)28(38,39)45-16-5-7-20(21(31)10-16)29(40,41)47-18-12-23(33)26(24(34)13-18)27(35,36)37/h5-8,10-13,15,25H,2-4,9,14H2,1H3
InChIKeyTYUCVZBQHQPRRU-UHFFFAOYSA-N
XLogP10.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.48
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane with MolForge

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Related Compounds

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane
CID 90296477
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
CID 118592700
5-butyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane;5-butyl-2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-butyl-2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane;2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethyl-1,3-dioxane;2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane;2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 160676556
2-[4-[4-[difluoro-[3-fluoro-4-(2-fluoroethyl)phenoxy]methyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656808
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159816336
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane?
The IUPAC name of 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane (CID 89280353) is 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane.
What is the SMILES notation for 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane?
The canonical SMILES for 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane is CCCC1CCC(C(F)(F)Oc2ccc(C(F)(F)Oc3ccc(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane?
The InChIKey is TYUCVZBQHQPRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F13O4/c1-2-3-15-4-9-25(44-14-15)30(42,43)46-17-6-8-19(22(32)11-17)28(38,39)45-16-5-7-20(21(31)10-16)29(40,41)47-18-12-23(33)26(24(34)13-18)27(35,36)37/h5-8,10-13,15,25H,2-4,9,14H2,1H3.
What are the key properties of 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane?
2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane has a molecular weight of 694.48 g/mol, XLogP of 10.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane is sourced from PubChem (CID 89280353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).