1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone

C13H16F2O2 — CID 43798523

IUPAC1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone
SMILESCC(C)CCOCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2O2/c1-9(2)5-6-17-8-13(16)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyMVYXUQXWARMOCV-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.21
Rot. Bonds6

About 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone

1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone (PubChem CID 43798523) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone
PubChem CID43798523
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone
SMILESCC(C)CCOCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16F2O2/c1-9(2)5-6-17-8-13(16)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyMVYXUQXWARMOCV-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-2-(2-methoxyethoxy)ethanone
CID 43798986
1-(2,4-difluorophenyl)-2-(2-ethoxyethoxy)ethanone
CID 43798375
1-(2,4-difluorophenyl)-2-(3-methoxypropoxy)ethanone
CID 54936394
1-(2,4-difluorophenyl)-2-hexoxyethanone
CID 43800649
1-(2,4-difluorophenyl)-2-(methoxymethoxy)ethanone
CID 10822582
1-(2,4-difluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82789308
1-(2,4-difluorophenyl)-2-octan-2-yloxyethanone
CID 43800033
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)-4-methylpentane-1,3-dione
CID 63319815
2-(2-aminoethoxy)-1-(5-fluoro-2-methylphenyl)ethanone
CID 116590821
1-(2,4-difluorophenyl)-2-(5-fluoro-2-methylphenoxy)ethanone
CID 102982740
1-(2,4-difluorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43612562

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone (CID 43798523) is 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone is CC(C)CCOCC(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone?
The InChIKey is MVYXUQXWARMOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-9(2)5-6-17-8-13(16)11-4-3-10(14)7-12(11)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone?
1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone has a molecular weight of 242.26 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(3-methylbutoxy)ethanone is sourced from PubChem (CID 43798523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).