5-[4-(trifluoromethoxy)phenoxy]pentan-2-one

C12H13F3O3 — CID 113497431

IUPAC5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
SMILESCC(=O)CCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-9(16)3-2-8-17-10-4-6-11(7-5-10)18-12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyKSAWGZUNRSKEMM-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.33
Rot. Bonds6

About 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one

5-[4-(trifluoromethoxy)phenoxy]pentan-2-one (PubChem CID 113497431) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one.

Molecular Properties

Compound Name5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
PubChem CID113497431
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
SMILESCC(=O)CCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-9(16)3-2-8-17-10-4-6-11(7-5-10)18-12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyKSAWGZUNRSKEMM-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.33
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

16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-one
CID 59531182
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
CID 113497423
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
2-[4-(3-oxobutyl)phenoxy]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7643070
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
[4-[2-(4-butoxyphenyl)ethynyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 102146426

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one?
The IUPAC name of 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one (CID 113497431) is 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one.
What is the SMILES notation for 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one?
The canonical SMILES for 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one is CC(=O)CCCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one?
The InChIKey is KSAWGZUNRSKEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-9(16)3-2-8-17-10-4-6-11(7-5-10)18-12(13,14)15/h4-7H,2-3,8H2,1H3.
What are the key properties of 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one?
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one has a molecular weight of 262.23 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethoxy)phenoxy]pentan-2-one is sourced from PubChem (CID 113497431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).