1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one

C12H11F5O2 — CID 46222015

IUPAC1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one
SMILESO=C(CCCOc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5O2/c13-11(14,12(15,16)17)10(18)7-4-8-19-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyUBHYINRSFYRPGI-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.61
Rot. Bonds6

About 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one

1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one (PubChem CID 46222015) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one
PubChem CID46222015
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one
SMILESO=C(CCCOc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5O2/c13-11(14,12(15,16)17)10(18)7-4-8-19-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyUBHYINRSFYRPGI-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.61
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-pentafluoro-6-phenoxyhexan-3-one?
The IUPAC name of 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one (CID 46222015) is 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one?
The canonical SMILES for 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one is O=C(CCCOc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one?
The InChIKey is UBHYINRSFYRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c13-11(14,12(15,16)17)10(18)7-4-8-19-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one?
1,1,1,2,2-pentafluoro-6-phenoxyhexan-3-one has a molecular weight of 282.21 g/mol, XLogP of 3.61, 6 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-pentafluoro-6-phenoxyhexan-3-one is sourced from PubChem (CID 46222015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).