2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane

C18H16F4O — CID 58937386

IUPAC2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C18H16F4O/c1-10-2-5-17(23-9-10)11-3-4-13(14(19)6-11)12-7-15(20)18(22)16(21)8-12/h3-4,6-8,10,17H,2,5,9H2,1H3
InChIKeyBXODCSVZXOTOEN-UHFFFAOYSA-N
MW324.32 g/mol
LogP5.40
Rot. Bonds2

About 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane

2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane (PubChem CID 58937386) has the molecular formula C18H16F4O and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
PubChem CID58937386
Molecular FormulaC18H16F4O
Molecular Weight324.32 g/mol
Exact Mass324.11
IUPAC Name2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane
SMILESCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C18H16F4O/c1-10-2-5-17(23-9-10)11-3-4-13(14(19)6-11)12-7-15(20)18(22)16(21)8-12/h3-4,6-8,10,17H,2,5,9H2,1H3
InChIKeyBXODCSVZXOTOEN-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.32
LogP ≤ 55.40
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

2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
CID 88998272
CID 88998272
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyloxolane
CID 58555755
[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid
CID 142900003
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-[[4-(difluoromethoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;2-[4-[4-[[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane;tris(2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane);tris(2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-methyloxane)
CID 159168832
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-methyloxane;trihydrofluoride
CID 142297572
2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyloxane
CID 138468139
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane?
The IUPAC name of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane (CID 58937386) is 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane.
What is the SMILES notation for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane?
The canonical SMILES for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane is CC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane?
The InChIKey is BXODCSVZXOTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O/c1-10-2-5-17(23-9-10)11-3-4-13(14(19)6-11)12-7-15(20)18(22)16(21)8-12/h3-4,6-8,10,17H,2,5,9H2,1H3.
What are the key properties of 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane?
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane has a molecular weight of 324.32 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyloxane is sourced from PubChem (CID 58937386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).