2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane

C23H23F7O2 — CID 118858617

IUPAC2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(CCC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C23H23F7O2/c1-2-3-13-4-7-19(31-12-13)16-6-5-14(20(26)21(16)27)8-9-23(29,30)32-15-10-17(24)22(28)18(25)11-15/h5-6,10-11,13,19H,2-4,7-9,12H2,1H3
InChIKeyNCYGYBKQMUDLBK-UHFFFAOYSA-N
MW464.42 g/mol
LogP7.25
Rot. Bonds8

About 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane

2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane (PubChem CID 118858617) has the molecular formula C23H23F7O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane
PubChem CID118858617
Molecular FormulaC23H23F7O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCCCC1CCC(c2ccc(CCC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)OC1
InChIInChI=1S/C23H23F7O2/c1-2-3-13-4-7-19(31-12-13)16-6-5-14(20(26)21(16)27)8-9-23(29,30)32-15-10-17(24)22(28)18(25)11-15/h5-6,10-11,13,19H,2-4,7-9,12H2,1H3
InChIKeyNCYGYBKQMUDLBK-UHFFFAOYSA-N
XLogP7.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 57.25
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

5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
CID 118592700
2-[4-[2,3-difluoro-4-[2-(5-propyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535615
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 59048966
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]cyclohexyl]-2,3-difluoro-4-propylbenzene
CID 118601490
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159816336
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane?
The IUPAC name of 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane (CID 118858617) is 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane is CCCC1CCC(c2ccc(CCC(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)OC1.
What is the InChIKey of 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane?
The InChIKey is NCYGYBKQMUDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7O2/c1-2-3-13-4-7-19(31-12-13)16-6-5-14(20(26)21(16)27)8-9-23(29,30)32-15-10-17(24)22(28)18(25)11-15/h5-6,10-11,13,19H,2-4,7-9,12H2,1H3.
What are the key properties of 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane?
2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane has a molecular weight of 464.42 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-2,3-difluorophenyl]-5-propyloxane is sourced from PubChem (CID 118858617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).