1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C14H17F3O3 — CID 103146844

IUPAC1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCOc1ccc(C)cc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-10-3-4-13(19-2)11(7-10)8-12(18)5-6-20-9-14(15,16)17/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyQZPGGIZQPSXJFD-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.08
Rot. Bonds7

About 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146844) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146844
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCOc1ccc(C)cc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-10-3-4-13(19-2)11(7-10)8-12(18)5-6-20-9-14(15,16)17/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyQZPGGIZQPSXJFD-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
1-(2-methoxy-5-methylphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588701
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 114965749
6-amino-1-(2-methoxy-5-methylphenyl)hexan-2-one
CID 116572089
1-(2-methoxy-5-methylphenyl)nonan-2-one
CID 114965759
1-(4-methoxy-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206599
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
1-chloro-1,1-difluoro-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 112574712
1-tert-butylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-one
CID 65133136
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146844) is 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is COc1ccc(C)cc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is QZPGGIZQPSXJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-10-3-4-13(19-2)11(7-10)8-12(18)5-6-20-9-14(15,16)17/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 290.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).