1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one

C20H25F7O2 — CID 46222017

IUPAC1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one
SMILESCCCCCCOc1ccc(CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H25F7O2/c1-2-3-4-7-14-29-16-12-10-15(11-13-16)8-5-6-9-17(28)18(21,22)19(23,24)20(25,26)27/h10-13H,2-9,14H2,1H3
InChIKeyPEQKLHDJCVVOQP-UHFFFAOYSA-N
MW430.40 g/mol
LogP6.76
Rot. Bonds13

About 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one

1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one (PubChem CID 46222017) has the molecular formula C20H25F7O2 and a molecular weight of 430.40 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one
PubChem CID46222017
Molecular FormulaC20H25F7O2
Molecular Weight430.40 g/mol
Exact Mass430.17
IUPAC Name1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one
SMILESCCCCCCOc1ccc(CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H25F7O2/c1-2-3-4-7-14-29-16-12-10-15(11-13-16)8-5-6-9-17(28)18(21,22)19(23,24)20(25,26)27/h10-13H,2-9,14H2,1H3
InChIKeyPEQKLHDJCVVOQP-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one (CID 46222017) is 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one is CCCCCCOc1ccc(CCCCC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one?
The InChIKey is PEQKLHDJCVVOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F7O2/c1-2-3-4-7-14-29-16-12-10-15(11-13-16)8-5-6-9-17(28)18(21,22)19(23,24)20(25,26)27/h10-13H,2-9,14H2,1H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one?
1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one has a molecular weight of 430.40 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-8-(4-hexoxyphenyl)octan-4-one is sourced from PubChem (CID 46222017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).