1,1,1-trifluoro-7-phenoxyheptan-2-one

C13H15F3O2 — CID 118855560

IUPAC1,1,1-trifluoro-7-phenoxyheptan-2-one
SMILESO=C(CCCCCOc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c14-13(15,16)12(17)9-5-2-6-10-18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyQOLPXTTZVCUWMK-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.76
Rot. Bonds7

About 1,1,1-trifluoro-7-phenoxyheptan-2-one

1,1,1-trifluoro-7-phenoxyheptan-2-one (PubChem CID 118855560) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-phenoxyheptan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-7-phenoxyheptan-2-one
PubChem CID118855560
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1,1,1-trifluoro-7-phenoxyheptan-2-one
SMILESO=C(CCCCCOc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H15F3O2/c14-13(15,16)12(17)9-5-2-6-10-18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyQOLPXTTZVCUWMK-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.76
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-7-phenoxyheptan-2-one?
The IUPAC name of 1,1,1-trifluoro-7-phenoxyheptan-2-one (CID 118855560) is 1,1,1-trifluoro-7-phenoxyheptan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-7-phenoxyheptan-2-one?
The canonical SMILES for 1,1,1-trifluoro-7-phenoxyheptan-2-one is O=C(CCCCCOc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-phenoxyheptan-2-one?
The InChIKey is QOLPXTTZVCUWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c14-13(15,16)12(17)9-5-2-6-10-18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 1,1,1-trifluoro-7-phenoxyheptan-2-one?
1,1,1-trifluoro-7-phenoxyheptan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-phenoxyheptan-2-one is sourced from PubChem (CID 118855560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).