4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol

C25H19F9O3 — CID 173325759

IUPAC4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol
SMILESCCCCCc1ccc(-c2c(O)cc(F)c(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c2F)cc1
InChIInChI=1S/C25H19F9O3/c1-2-3-4-5-13-6-8-14(9-7-13)20-19(35)12-16(26)21(22(20)29)24(30,31)36-15-10-17(27)23(18(28)11-15)37-25(32,33)34/h6-12,35H,2-5H2,1H3
InChIKeyYNJMSFWEOZXYNR-UHFFFAOYSA-N
MW538.41 g/mol
LogP8.38
Rot. Bonds9

About 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol

4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol (PubChem CID 173325759) has the molecular formula C25H19F9O3 and a molecular weight of 538.41 g/mol. Its IUPAC name is 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol.

Molecular Properties

Compound Name4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol
PubChem CID173325759
Molecular FormulaC25H19F9O3
Molecular Weight538.41 g/mol
Exact Mass538.12
IUPAC Name4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol
SMILESCCCCCc1ccc(-c2c(O)cc(F)c(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c2F)cc1
InChIInChI=1S/C25H19F9O3/c1-2-3-4-5-13-6-8-14(9-7-13)20-19(35)12-16(26)21(22(20)29)24(30,31)36-15-10-17(27)23(18(28)11-15)37-25(32,33)34/h6-12,35H,2-5H2,1H3
InChIKeyYNJMSFWEOZXYNR-UHFFFAOYSA-N
XLogP8.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 58.38
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-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
CID 173325900
2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 59329628
4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305724
2-[[3,5-difluoro-4-(4-fluorophenyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329168
2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328870
4-[[3-(4-butyl-2,6-difluorophenyl)-2,6-difluoro-4-hydroxyphenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173325825
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
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
2-(4-chlorophenyl)-5-[[2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328379
2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 123990446
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol?
The IUPAC name of 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol (CID 173325759) is 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol.
What is the SMILES notation for 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol?
The canonical SMILES for 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol is CCCCCc1ccc(-c2c(O)cc(F)c(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c2F)cc1.
What is the InChIKey of 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol?
The InChIKey is YNJMSFWEOZXYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F9O3/c1-2-3-4-5-13-6-8-14(9-7-13)20-19(35)12-16(26)21(22(20)29)24(30,31)36-15-10-17(27)23(18(28)11-15)37-25(32,33)34/h6-12,35H,2-5H2,1H3.
What are the key properties of 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol?
4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol has a molecular weight of 538.41 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol is sourced from PubChem (CID 173325759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).