5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane

C21H19F7O3 — CID 134241673

IUPAC5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane
SMILESCCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H19F7O3/c1-2-3-4-11-9-29-20(30-10-11)12-5-14(22)18(15(23)6-12)21(27,28)31-13-7-16(24)19(26)17(25)8-13/h5-8,11,20H,2-4,9-10H2,1H3
InChIKeyYONBKYRSIXVMTK-UHFFFAOYSA-N
MW452.37 g/mol
LogP6.36
Rot. Bonds7

About 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane

5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane (PubChem CID 134241673) has the molecular formula C21H19F7O3 and a molecular weight of 452.37 g/mol. Its IUPAC name is 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane
PubChem CID134241673
Molecular FormulaC21H19F7O3
Molecular Weight452.37 g/mol
Exact Mass452.12
IUPAC Name5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane
SMILESCCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C21H19F7O3/c1-2-3-4-11-9-29-20(30-10-11)12-5-14(22)18(15(23)6-12)21(27,28)31-13-7-16(24)19(26)17(25)8-13/h5-8,11,20H,2-4,9-10H2,1H3
InChIKeyYONBKYRSIXVMTK-UHFFFAOYSA-N
XLogP6.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-2-[3',5'-difluoro-4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-1,1'-biphenyl-4-yl]tetrahydro-2H-pyran
CID 58995748
2-[4'-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-1,1'-biphenyl-4-yl]-5-propyltetrahydro-2H-pyran
CID 57957986
tFPO-CF2-3PycH
CID 10476422
dFPO-CF2-5cHdFP
CID 20653800
2alpha-[4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5beta-propyl-1,3-dioxane
CID 20653935
tFPO-CF2-2DocH
CID 21057409
tFPO-CF2-5DocH
CID 21057411
tFPO-CF2-3DocH
CID 21057412
3cHdFEtOteFB
CID 22443458
tFPO-CF2-4PycH
CID 58051776
tFPO-CF2-3hFadFP
CID 58555772
tFPO-CF2-5PycH
CID 58612788

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane (CID 134241673) is 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane is CCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane?
The InChIKey is YONBKYRSIXVMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F7O3/c1-2-3-4-11-9-29-20(30-10-11)12-5-14(22)18(15(23)6-12)21(27,28)31-13-7-16(24)19(26)17(25)8-13/h5-8,11,20H,2-4,9-10H2,1H3.
What are the key properties of 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane?
5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane has a molecular weight of 452.37 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 134241673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).