2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane

C20H19F5O3 — CID 140749866

IUPAC2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H19F5O3/c1-2-3-12-10-26-19(27-11-12)14-4-6-15(16(21)9-14)13-5-7-18(17(22)8-13)28-20(23,24)25/h4-9,12,19H,2-3,10-11H2,1H3
InChIKeyRCYOATDYLCKMPQ-UHFFFAOYSA-N
MW402.36 g/mol
LogP5.99
Rot. Bonds5

About 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane

2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane (PubChem CID 140749866) has the molecular formula C20H19F5O3 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
PubChem CID140749866
Molecular FormulaC20H19F5O3
Molecular Weight402.36 g/mol
Exact Mass402.13
IUPAC Name2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H19F5O3/c1-2-3-12-10-26-19(27-11-12)14-4-6-15(16(21)9-14)13-5-7-18(17(22)8-13)28-20(23,24)25/h4-9,12,19H,2-3,10-11H2,1H3
InChIKeyRCYOATDYLCKMPQ-UHFFFAOYSA-N
XLogP5.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59330123
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717
4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282603
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 58077370
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 59247063
5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910719
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 59328560

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane (CID 140749866) is 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane?
The InChIKey is RCYOATDYLCKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5O3/c1-2-3-12-10-26-19(27-11-12)14-4-6-15(16(21)9-14)13-5-7-18(17(22)8-13)28-20(23,24)25/h4-9,12,19H,2-3,10-11H2,1H3.
What are the key properties of 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane?
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane has a molecular weight of 402.36 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 140749866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).