1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one

C18H25F3O2 — CID 25059556

IUPAC1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one
SMILESCCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H25F3O2/c1-2-3-4-7-14-23-16-12-10-15(11-13-16)8-5-6-9-17(22)18(19,20)21/h10-13H,2-9,14H2,1H3
InChIKeyAKKQOQJOIIZUSW-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.49
Rot. Bonds11

About 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one

1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one (PubChem CID 25059556) has the molecular formula C18H25F3O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one
PubChem CID25059556
Molecular FormulaC18H25F3O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one
SMILESCCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H25F3O2/c1-2-3-4-7-14-23-16-12-10-15(11-13-16)8-5-6-9-17(22)18(19,20)21/h10-13H,2-9,14H2,1H3
InChIKeyAKKQOQJOIIZUSW-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one?
The IUPAC name of 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one (CID 25059556) is 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one?
The canonical SMILES for 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one is CCCCCCOc1ccc(CCCCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one?
The InChIKey is AKKQOQJOIIZUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2/c1-2-3-4-7-14-23-16-12-10-15(11-13-16)8-5-6-9-17(22)18(19,20)21/h10-13H,2-9,14H2,1H3.
What are the key properties of 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one?
1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one has a molecular weight of 330.39 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-(4-hexoxyphenyl)hexan-2-one is sourced from PubChem (CID 25059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).