1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone

C14H19FO3 — CID 104922117

IUPAC1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(C)(O)C(C)C)cc1F
InChIInChI=1S/C14H19FO3/c1-9(2)14(4,17)8-18-11-5-6-12(10(3)16)13(15)7-11/h5-7,9,17H,8H2,1-4H3
InChIKeyMDNIQPFPZITZON-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.81
Rot. Bonds5

About 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone

1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone (PubChem CID 104922117) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
PubChem CID104922117
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(C)(O)C(C)C)cc1F
InChIInChI=1S/C14H19FO3/c1-9(2)14(4,17)8-18-11-5-6-12(10(3)16)13(15)7-11/h5-7,9,17H,8H2,1-4H3
InChIKeyMDNIQPFPZITZON-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447778
1-[2-fluoro-4-(methoxymethoxy)phenyl]ethanone
CID 22363866
(4-acetyl-3-fluorophenoxy)methyl-trifluoroboranuide
CID 107719077
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
1-[4-[1-(ethylamino)ethyl]-3-fluorophenoxy]-2,3-dimethylbutan-2-ol
CID 107717321
3-(4-acetyl-3-fluorophenoxy)butan-2-one
CID 107717446
5-(4-acetyl-3-fluorophenoxy)pentan-2-one
CID 107717486
1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447739
1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]ethanone
CID 103907370
(3R)-3-(4-acetyl-3-fluorophenoxy)butanoic acid
CID 107714469
ethyl 5-(4-acetyl-3-fluorophenoxy)-4-oxopentanoate
CID 103520063
1-(4-chloro-3-ethylphenoxy)-2,3-dimethylbutan-2-ol
CID 114496029

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone (CID 104922117) is 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone is CC(=O)c1ccc(OCC(C)(O)C(C)C)cc1F.
What is the InChIKey of 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
The InChIKey is MDNIQPFPZITZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(2)14(4,17)8-18-11-5-6-12(10(3)16)13(15)7-11/h5-7,9,17H,8H2,1-4H3.
What are the key properties of 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone?
1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone has a molecular weight of 254.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone is sourced from PubChem (CID 104922117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).