2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone

C14H19FO2 — CID 66234529

IUPAC2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
SMILESCC(C)(C)CCOCC(=O)c1cccc(F)c1
InChIInChI=1S/C14H19FO2/c1-14(2,3)7-8-17-10-13(16)11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3
InChIKeyJVCXUKCUCXUWRB-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.46
Rot. Bonds5

About 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone

2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone (PubChem CID 66234529) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
PubChem CID66234529
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone
SMILESCC(C)(C)CCOCC(=O)c1cccc(F)c1
InChIInChI=1S/C14H19FO2/c1-14(2,3)7-8-17-10-13(16)11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3
InChIKeyJVCXUKCUCXUWRB-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.46
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

2-(3,3-dimethylbutoxy)-1-(3-methoxyphenyl)ethanone
CID 66233860
1-(3-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799454
1-(3-fluorophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800565
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 8675820
2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 66234093
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
CID 114962701
1-(3-fluorophenyl)-2-(furan-2-ylmethoxy)ethanone
CID 62029821
1-(3-fluorophenyl)-2-(thiophen-2-ylmethoxy)ethanone
CID 62034554
1-(3-bromophenyl)-2-(4,4,4-trifluorobutoxy)ethanone
CID 82788646
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004499
1-(3-fluorophenyl)-2-(2,4,6-tribromophenoxy)ethanone
CID 63566889
3-[2,2-dimethylpropyl(methyl)amino]-1-(3-fluorophenyl)propan-1-one
CID 62643544

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone (CID 66234529) is 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone is CC(C)(C)CCOCC(=O)c1cccc(F)c1.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone?
The InChIKey is JVCXUKCUCXUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-14(2,3)7-8-17-10-13(16)11-5-4-6-12(15)9-11/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone?
2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone has a molecular weight of 238.30 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 66234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).