6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one

C13H15F3O2 — CID 135222204

IUPAC6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one
SMILESCC(=O)CCCCOCc1c(F)cc(F)cc1F
InChIInChI=1S/C13H15F3O2/c1-9(17)4-2-3-5-18-8-11-12(15)6-10(14)7-13(11)16/h6-7H,2-5,8H2,1H3
InChIKeyROYNSFKIDBCTGF-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.38
Rot. Bonds7

About 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one

6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one (PubChem CID 135222204) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one.

Molecular Properties

Compound Name6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one
PubChem CID135222204
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one
SMILESCC(=O)CCCCOCc1c(F)cc(F)cc1F
InChIInChI=1S/C13H15F3O2/c1-9(17)4-2-3-5-18-8-11-12(15)6-10(14)7-13(11)16/h6-7H,2-5,8H2,1H3
InChIKeyROYNSFKIDBCTGF-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one?
The IUPAC name of 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one (CID 135222204) is 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one.
What is the SMILES notation for 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one?
The canonical SMILES for 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one is CC(=O)CCCCOCc1c(F)cc(F)cc1F.
What is the InChIKey of 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one?
The InChIKey is ROYNSFKIDBCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-9(17)4-2-3-5-18-8-11-12(15)6-10(14)7-13(11)16/h6-7H,2-5,8H2,1H3.
What are the key properties of 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one?
6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4,6-trifluorophenyl)methoxy]hexan-2-one is sourced from PubChem (CID 135222204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).