2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane

C21H21BrF4O3 — CID 20653777

IUPAC2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
SMILESCCOC1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Br)c(F)c3)cc2)OC1
InChIInChI=1S/C21H21BrF4O3/c1-2-27-16-11-28-19(29-12-16)8-5-13-3-6-14(7-4-13)15-9-17(23)20(18(24)10-15)21(22,25)26/h3-4,6-7,9-10,16,19H,2,5,8,11-12H2,1H3
InChIKeyYLIHJUDEFYSWEW-UHFFFAOYSA-N
MW477.29 g/mol
LogP5.79
Rot. Bonds7

About 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane

2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane (PubChem CID 20653777) has the molecular formula C21H21BrF4O3 and a molecular weight of 477.29 g/mol. Its IUPAC name is 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
PubChem CID20653777
Molecular FormulaC21H21BrF4O3
Molecular Weight477.29 g/mol
Exact Mass476.06
IUPAC Name2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
SMILESCCOC1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Br)c(F)c3)cc2)OC1
InChIInChI=1S/C21H21BrF4O3/c1-2-27-16-11-28-19(29-12-16)8-5-13-3-6-14(7-4-13)15-9-17(23)20(18(24)10-15)21(22,25)26/h3-4,6-7,9-10,16,19H,2,5,8,11-12H2,1H3
InChIKeyYLIHJUDEFYSWEW-UHFFFAOYSA-N
XLogP5.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.29
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
CID 166662193
1-[4-[[2,6-difluoro-4-[4-[2-(5-pentan-2-yl-1,3-dioxan-2-yl)ethyl]phenyl]phenyl]-difluoromethoxy]-3-fluoro-2-hydroxyphenyl]propan-1-one
CID 162552480
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
2-[2-[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]-3-fluorophenyl]phenyl]ethyl]-1,3-dioxolane
CID 155139396
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-5-[2-(4-ethoxycyclohexyl)ethyl]-1,3-difluorobenzene
CID 20654158
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790931
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane (CID 20653777) is 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane is CCOC1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Br)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane?
The InChIKey is YLIHJUDEFYSWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF4O3/c1-2-27-16-11-28-19(29-12-16)8-5-13-3-6-14(7-4-13)15-9-17(23)20(18(24)10-15)21(22,25)26/h3-4,6-7,9-10,16,19H,2,5,8,11-12H2,1H3.
What are the key properties of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane?
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane has a molecular weight of 477.29 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane is sourced from PubChem (CID 20653777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).