6-[2-(trifluoromethoxy)phenoxy]hexan-2-one

C13H15F3O3 — CID 113497423

IUPAC6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-10(17)6-4-5-9-18-11-7-2-3-8-12(11)19-13(14,15)16/h2-3,7-8H,4-6,9H2,1H3
InChIKeyUDQRMIGYOZDWLH-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.72
Rot. Bonds7

About 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one

6-[2-(trifluoromethoxy)phenoxy]hexan-2-one (PubChem CID 113497423) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one.

Molecular Properties

Compound Name6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
PubChem CID113497423
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
SMILESCC(=O)CCCCOc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-10(17)6-4-5-9-18-11-7-2-3-8-12(11)19-13(14,15)16/h2-3,7-8H,4-6,9H2,1H3
InChIKeyUDQRMIGYOZDWLH-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
6-[2-(trifluoromethoxy)phenoxy]hexan-1-ol
CID 104856727
5-(2-tert-butylphenoxy)pentan-2-one
CID 43793545
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
4-(2-fluorophenoxy)butan-2-one
CID 28948853
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
CID 100934303
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 65094401
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one?
The IUPAC name of 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one (CID 113497423) is 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one.
What is the SMILES notation for 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one?
The canonical SMILES for 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one is CC(=O)CCCCOc1ccccc1OC(F)(F)F.
What is the InChIKey of 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one?
The InChIKey is UDQRMIGYOZDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-10(17)6-4-5-9-18-11-7-2-3-8-12(11)19-13(14,15)16/h2-3,7-8H,4-6,9H2,1H3.
What are the key properties of 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one?
6-[2-(trifluoromethoxy)phenoxy]hexan-2-one has a molecular weight of 276.25 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethoxy)phenoxy]hexan-2-one is sourced from PubChem (CID 113497423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).