1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene

C20H18F8O2 — CID 139606457

IUPAC1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H18F8O2/c1-11-5-12(2)8-15(7-11)29-19(25,26)17(21,22)18(23,24)20(27,28)30-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyRJPDGUGJLOCEDG-UHFFFAOYSA-N
MW442.35 g/mol
LogP6.83
Rot. Bonds7

About 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene

1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene (PubChem CID 139606457) has the molecular formula C20H18F8O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene
PubChem CID139606457
Molecular FormulaC20H18F8O2
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C20H18F8O2/c1-11-5-12(2)8-15(7-11)29-19(25,26)17(21,22)18(23,24)20(27,28)30-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyRJPDGUGJLOCEDG-UHFFFAOYSA-N
XLogP6.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene (CID 139606457) is 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene is Cc1cc(C)cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene?
The InChIKey is RJPDGUGJLOCEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8O2/c1-11-5-12(2)8-15(7-11)29-19(25,26)17(21,22)18(23,24)20(27,28)30-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3.
What are the key properties of 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene?
1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene has a molecular weight of 442.35 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 139606457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).