1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone

C13H15F3O2 — CID 91656292

IUPAC1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
SMILESCCCCOc1ccc(C(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O2/c1-3-4-7-18-11-6-5-10(8-9(11)2)12(17)13(14,15)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPLBKQAZCVGWHMB-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.92
Rot. Bonds5

About 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone

1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone (PubChem CID 91656292) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
PubChem CID91656292
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
SMILESCCCCOc1ccc(C(=O)C(F)(F)F)cc1C
InChIInChI=1S/C13H15F3O2/c1-3-4-7-18-11-6-5-10(8-9(11)2)12(17)13(14,15)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPLBKQAZCVGWHMB-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone 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-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone
CID 102572345

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone (CID 91656292) is 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone is CCCCOc1ccc(C(=O)C(F)(F)F)cc1C.
What is the InChIKey of 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is PLBKQAZCVGWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-4-7-18-11-6-5-10(8-9(11)2)12(17)13(14,15)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone?
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 260.25 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 91656292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).