2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride

C25H24F8O2 — CID 142297572

IUPAC2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
SMILESCC1CCC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.F.F.F
InChIInChI=1S/C25H21F5O2.3FH/c1-14-2-7-23(31-12-14)17-5-3-16(4-6-17)18-10-21(28)25(22(29)11-18)32-13-15-8-19(26)24(30)20(27)9-15;;;/h3-6,8-11,14,23H,2,7,12-13H2,1H3;3*1H
InChIKeyKPLJOGHJZAPCEF-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.57
Rot. Bonds5

About 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride (PubChem CID 142297572) has the molecular formula C25H24F8O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
PubChem CID142297572
Molecular FormulaC25H24F8O2
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
SMILESCC1CCC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.F.F.F
InChIInChI=1S/C25H21F5O2.3FH/c1-14-2-7-23(31-12-14)17-5-3-16(4-6-17)18-10-21(28)25(22(29)11-18)32-13-15-8-19(26)24(30)20(27)9-15;;;/h3-6,8-11,14,23H,2,7,12-13H2,1H3;3*1H
InChIKeyKPLJOGHJZAPCEF-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyl-1,3-dioxane);bis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]-5-ethyloxane);tetrakis(2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane)
CID 162096548
2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
CID 90888338
2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 145223015
5-butyl-2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]-3-fluorophenyl]oxane
CID 130191374
2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144978966
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
5-cyclohexyl-2-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxane
CID 134560859
1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
CID 130203622
2-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-5-propyloxane
CID 58090399
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]oxane;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-[4-(3,4,5-trifluorophenyl)phenyl]oxane
CID 160790995
[5-[difluoro-[2-fluoro-4-[4-(5-methyloxan-2-yl)phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 134375000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride?
The IUPAC name of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride (CID 142297572) is 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride?
The canonical SMILES for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride is CC1CCC(c2ccc(-c3cc(F)c(OCc4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.F.F.F.
What is the InChIKey of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride?
The InChIKey is KPLJOGHJZAPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5O2.3FH/c1-14-2-7-23(31-12-14)17-5-3-16(4-6-17)18-10-21(28)25(22(29)11-18)32-13-15-8-19(26)24(30)20(27)9-15;;;/h3-6,8-11,14,23H,2,7,12-13H2,1H3;3*1H.
What are the key properties of 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride?
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride has a molecular weight of 508.45 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride is sourced from PubChem (CID 142297572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).