3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene

C18H25F5O3 — CID 164669871

IUPAC3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene
SMILESCC(OCCCc1ccccc1)OCCOCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F5O3/c1-15(25-12-5-9-16-7-3-2-4-8-16)26-14-13-24-11-6-10-17(19,20)18(21,22)23/h2-4,7-8,15H,5-6,9-14H2,1H3
InChIKeyAOBKJXMENBYZGH-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.99
Rot. Bonds13

About 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene

3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene (PubChem CID 164669871) has the molecular formula C18H25F5O3 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene.

Molecular Properties

Compound Name3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene
PubChem CID164669871
Molecular FormulaC18H25F5O3
Molecular Weight384.39 g/mol
Exact Mass384.17
IUPAC Name3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene
SMILESCC(OCCCc1ccccc1)OCCOCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F5O3/c1-15(25-12-5-9-16-7-3-2-4-8-16)26-14-13-24-11-6-10-17(19,20)18(21,22)23/h2-4,7-8,15H,5-6,9-14H2,1H3
InChIKeyAOBKJXMENBYZGH-UHFFFAOYSA-N
XLogP4.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Phenylacetaldehyde 2,3-butylene glycol acetal
CID 230525
Acetaldehyde phenethyl propyl acetal
CID 61403
Phenyl acetaldehyde diisobutyl acetal
CID 71544
Phenylacetaldehyde diethyl acetal
CID 80584
Acetaldehyde butyl phenethyl acetal
CID 62876
1,1-Bis(phenethyloxy)ethane
CID 101592
Benzene, (2-(1-ethoxyethoxy)ethyl)-
CID 102849
2-Benzyl-1,3-dioxolane
CID 7562
alpha-Amylcinnamaldehyde diethyl acetal
CID 108505
4-Methyl-2-(phenylmethyl)-1,3-dioxolane
CID 50936913
1,1-Dimethoxy-3-phenylpropane
CID 95979
(3,3-Diethoxypropyl)benzene
CID 64820

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene?
The IUPAC name of 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene (CID 164669871) is 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene.
What is the SMILES notation for 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene?
The canonical SMILES for 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene is CC(OCCCc1ccccc1)OCCOCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene?
The InChIKey is AOBKJXMENBYZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5O3/c1-15(25-12-5-9-16-7-3-2-4-8-16)26-14-13-24-11-6-10-17(19,20)18(21,22)23/h2-4,7-8,15H,5-6,9-14H2,1H3.
What are the key properties of 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene?
3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene has a molecular weight of 384.39 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4,4,5,5,5-pentafluoropentoxy)ethoxy]ethoxy]propylbenzene is sourced from PubChem (CID 164669871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).