1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene

C18H23F7O — CID 137410432

IUPAC1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)(CC)C(F)(F)C(C)(CC)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H23F7O/c1-6-16(4,7-2)18(24,25)17(5,8-3)9-26-15-13(22)11(20)10(19)12(21)14(15)23/h6-9H2,1-5H3
InChIKeyDGDURVDOTOZLGN-UHFFFAOYSA-N
MW388.37 g/mol
LogP6.64
Rot. Bonds8

About 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene

1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene (PubChem CID 137410432) has the molecular formula C18H23F7O and a molecular weight of 388.37 g/mol. Its IUPAC name is 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene
PubChem CID137410432
Molecular FormulaC18H23F7O
Molecular Weight388.37 g/mol
Exact Mass388.16
IUPAC Name1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)(CC)C(F)(F)C(C)(CC)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H23F7O/c1-6-16(4,7-2)18(24,25)17(5,8-3)9-26-15-13(22)11(20)10(19)12(21)14(15)23/h6-9H2,1-5H3
InChIKeyDGDURVDOTOZLGN-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene (CID 137410432) is 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene is CCC(C)(CC)C(F)(F)C(C)(CC)COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is DGDURVDOTOZLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F7O/c1-6-16(4,7-2)18(24,25)17(5,8-3)9-26-15-13(22)11(20)10(19)12(21)14(15)23/h6-9H2,1-5H3.
What are the key properties of 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene?
1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 388.37 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diethyl-3,3-difluoro-2,4-dimethylhexoxy)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 137410432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).