1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H15F3O3 — CID 103206599

IUPAC1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1ccc(C(=O)CCOCC(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O3/c1-9-7-10(3-4-12(9)18-2)11(17)5-6-19-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyTVPDHNYLHLIUQF-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206599) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206599
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1ccc(C(=O)CCOCC(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O3/c1-9-7-10(3-4-12(9)18-2)11(17)5-6-19-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyTVPDHNYLHLIUQF-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.16
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

1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
4-methoxy-1-(4-methoxy-3-methylphenyl)-4-methylpentan-1-one
CID 103035398
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103213042
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206599) is 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is COc1ccc(C(=O)CCOCC(F)(F)F)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is TVPDHNYLHLIUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-9-7-10(3-4-12(9)18-2)11(17)5-6-19-8-13(14,15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 276.25 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).