4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol

C28H27F7O3 — CID 173325900

IUPAC4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
SMILESCCCCCCCCc1ccc(-c2c(O)cc(F)c(C(F)(F)Oc3ccc(OC(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C28H27F7O3/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)24-23(36)17-22(29)25(26(24)30)27(31,32)37-20-13-15-21(16-14-20)38-28(33,34)35/h9-17,36H,2-8H2,1H3
InChIKeyUKRFJXHBLMOZDP-UHFFFAOYSA-N
MW544.51 g/mol
LogP9.27
Rot. Bonds12

About 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol

4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol (PubChem CID 173325900) has the molecular formula C28H27F7O3 and a molecular weight of 544.51 g/mol. Its IUPAC name is 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol.

Molecular Properties

Compound Name4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
PubChem CID173325900
Molecular FormulaC28H27F7O3
Molecular Weight544.51 g/mol
Exact Mass544.18
IUPAC Name4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
SMILESCCCCCCCCc1ccc(-c2c(O)cc(F)c(C(F)(F)Oc3ccc(OC(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C28H27F7O3/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)24-23(36)17-22(29)25(26(24)30)27(31,32)37-20-13-15-21(16-14-20)38-28(33,34)35/h9-17,36H,2-8H2,1H3
InChIKeyUKRFJXHBLMOZDP-UHFFFAOYSA-N
XLogP9.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol
CID 173325759
2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 175685533
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene
CID 173325912
5-[4-(4-decylphenyl)-2-fluorophenyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 59327951
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-1,3-difluorobenzene
CID 59328905
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-hexylphenyl)phenyl]benzene
CID 59329538
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-pentylphenyl)phenyl]benzene
CID 59329629
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol?
The IUPAC name of 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol (CID 173325900) is 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol.
What is the SMILES notation for 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol?
The canonical SMILES for 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol is CCCCCCCCc1ccc(-c2c(O)cc(F)c(C(F)(F)Oc3ccc(OC(F)(F)F)cc3)c2F)cc1.
What is the InChIKey of 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol?
The InChIKey is UKRFJXHBLMOZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F7O3/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)24-23(36)17-22(29)25(26(24)30)27(31,32)37-20-13-15-21(16-14-20)38-28(33,34)35/h9-17,36H,2-8H2,1H3.
What are the key properties of 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol?
4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol has a molecular weight of 544.51 g/mol, XLogP of 9.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol is sourced from PubChem (CID 173325900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).