2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane

C25H19F7O — CID 145223015

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C25H19F7O/c1-13-2-7-22(33-12-13)15-5-3-14(4-6-15)16-8-18(26)23(19(27)9-16)25(31,32)17-10-20(28)24(30)21(29)11-17/h3-6,8-11,13,22H,2,7,12H2,1H3
InChIKeyUIAHSJXMDOFIOP-UHFFFAOYSA-N
MW468.41 g/mol
LogP7.68
Rot. Bonds4

About 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane

2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane (PubChem CID 145223015) has the molecular formula C25H19F7O and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
PubChem CID145223015
Molecular FormulaC25H19F7O
Molecular Weight468.41 g/mol
Exact Mass468.13
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C25H19F7O/c1-13-2-7-22(33-12-13)15-5-3-14(4-6-15)16-8-18(26)23(19(27)9-16)25(31,32)17-10-20(28)24(30)21(29)11-17/h3-6,8-11,13,22H,2,7,12H2,1H3
InChIKeyUIAHSJXMDOFIOP-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-[difluoro-[2-fluoro-4-[4-(5-methyloxan-2-yl)phenyl]-6-phosphanylphenyl]methoxy]-2,3-difluorophenyl]phosphane
CID 134375000
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
CID 142297572
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
CID 58937386
2-[4-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane
CID 59289094
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144686981
2-[4-[4-[[3,5-difluoro-4-(2-fluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-methyloxane
CID 144978966
2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
CID 90888338
5-methyl-2-(4-methylphenyl)oxane
CID 23520509
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-[4-[4-[difluoro-(2,3,4-trifluoro-6-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 146254642
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
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methoxy]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 162016466

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane (CID 145223015) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane is CC1CCC(c2ccc(-c3cc(F)c(C(F)(F)c4cc(F)c(F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
The InChIKey is UIAHSJXMDOFIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7O/c1-13-2-7-22(33-12-13)15-5-3-14(4-6-15)16-8-18(26)23(19(27)9-16)25(31,32)17-10-20(28)24(30)21(29)11-17/h3-6,8-11,13,22H,2,7,12H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane?
2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane has a molecular weight of 468.41 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenyl)methyl]-3,5-difluorophenyl]phenyl]-5-methyloxane is sourced from PubChem (CID 145223015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).