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

C22H23BrF4O2 — CID 20653778

IUPAC2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Br)c(F)c3)cc2)OC1
InChIInChI=1S/C22H23BrF4O2/c1-2-3-15-12-28-20(29-13-15)9-6-14-4-7-16(8-5-14)17-10-18(24)21(19(25)11-17)22(23,26)27/h4-5,7-8,10-11,15,20H,2-3,6,9,12-13H2,1H3
InChIKeySRHHIVKLFFRUJF-UHFFFAOYSA-N
MW475.32 g/mol
LogP6.80
Rot. Bonds7

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

2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20653778) has the molecular formula C22H23BrF4O2 and a molecular weight of 475.32 g/mol. Its IUPAC name is 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20653778
Molecular FormulaC22H23BrF4O2
Molecular Weight475.32 g/mol
Exact Mass474.08
IUPAC Name2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc(-c3cc(F)c(C(F)(F)Br)c(F)c3)cc2)OC1
InChIInChI=1S/C22H23BrF4O2/c1-2-3-15-12-28-20(29-13-15)9-6-14-4-7-16(8-5-14)17-10-18(24)21(19(25)11-17)22(23,26)27/h4-5,7-8,10-11,15,20H,2-3,6,9,12-13H2,1H3
InChIKeySRHHIVKLFFRUJF-UHFFFAOYSA-N
XLogP6.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.32
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxy-1,3-dioxane
CID 20653777
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
CID 166662193
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
2-[2-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656604
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 20656665
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
CID 160755905
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane (CID 20653778) is 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(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-propyl-1,3-dioxane?
The InChIKey is SRHHIVKLFFRUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF4O2/c1-2-3-15-12-28-20(29-13-15)9-6-14-4-7-16(8-5-14)17-10-18(24)21(19(25)11-17)22(23,26)27/h4-5,7-8,10-11,15,20H,2-3,6,9,12-13H2,1H3.
What are the key properties of 2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 475.32 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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-propyl-1,3-dioxane is sourced from PubChem (CID 20653778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).