1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene

C23H17F7O2 — CID 118858703

IUPAC1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(OCC(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C23H17F7O2/c1-2-3-14-6-9-17(21(27)20(14)26)13-4-7-15(8-5-13)31-12-23(29,30)32-16-10-18(24)22(28)19(25)11-16/h4-11H,2-3,12H2,1H3
InChIKeyBUQDYKMXSCRUHP-UHFFFAOYSA-N
MW458.37 g/mol
LogP7.05
Rot. Bonds8

About 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene

1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene (PubChem CID 118858703) has the molecular formula C23H17F7O2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
PubChem CID118858703
Molecular FormulaC23H17F7O2
Molecular Weight458.37 g/mol
Exact Mass458.11
IUPAC Name1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
SMILESCCCc1ccc(-c2ccc(OCC(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C23H17F7O2/c1-2-3-14-6-9-17(21(27)20(14)26)13-4-7-15(8-5-13)31-12-23(29,30)32-16-10-18(24)22(28)19(25)11-16/h4-11H,2-3,12H2,1H3
InChIKeyBUQDYKMXSCRUHP-UHFFFAOYSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-(2,3-difluoro-4-propylphenyl)phenoxy]-1,1-difluoroethoxy]-1,2,3-trifluoronaphthalene
CID 118858748
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118858944
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
CID 118601468
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118894647
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[3,3-difluoro-3-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]propyl]-2,3-difluoro-4-propylbenzene
CID 118858718
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene (CID 118858703) is 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(-c2ccc(OCC(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is BUQDYKMXSCRUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7O2/c1-2-3-14-6-9-17(21(27)20(14)26)13-4-7-15(8-5-13)31-12-23(29,30)32-16-10-18(24)22(28)19(25)11-16/h4-11H,2-3,12H2,1H3.
What are the key properties of 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene?
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 458.37 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 118858703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).