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

C14H17F3O3 — CID 103433078

IUPAC1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1c(C(=O)CCOCC(F)(F)F)ccc(C)c1C
InChIInChI=1S/C14H17F3O3/c1-9-4-5-11(13(19-3)10(9)2)12(18)6-7-20-8-14(15,16)17/h4-5H,6-8H2,1-3H3
InChIKeyMQGLZOLDDFMYGU-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.46
Rot. Bonds6

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

1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103433078) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103433078
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCOc1c(C(=O)CCOCC(F)(F)F)ccc(C)c1C
InChIInChI=1S/C14H17F3O3/c1-9-4-5-11(13(19-3)10(9)2)12(18)6-7-20-8-14(15,16)17/h4-5H,6-8H2,1-3H3
InChIKeyMQGLZOLDDFMYGU-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.46
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-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
CID 103435068
1-(2-methoxy-3,4-dimethylphenyl)-2-propoxyethanone
CID 103432888
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206733
1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206752
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206700
1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206517
1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
2-(2,2,2-trifluoroethoxy)-1-(2,3,4-trimethoxyphenyl)ethanone
CID 103206613
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103433078) is 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is COc1c(C(=O)CCOCC(F)(F)F)ccc(C)c1C.
What is the InChIKey of 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is MQGLZOLDDFMYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-9-4-5-11(13(19-3)10(9)2)12(18)6-7-20-8-14(15,16)17/h4-5H,6-8H2,1-3H3.
What are the key properties of 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 290.28 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103433078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).