1-fluoro-1-phenylbutan-2-one

C10H11FO — CID 90470836

IUPAC1-fluoro-1-phenylbutan-2-one
SMILESCCC(=O)C(F)c1ccccc1
InChIInChI=1S/C10H11FO/c1-2-9(12)10(11)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeyUCTIOAIIMBNGAZ-UHFFFAOYSA-N
MW166.19 g/mol
LogP2.68
Rot. Bonds3

About 1-fluoro-1-phenylbutan-2-one

1-fluoro-1-phenylbutan-2-one (PubChem CID 90470836) has the molecular formula C10H11FO and a molecular weight of 166.19 g/mol. Its IUPAC name is 1-fluoro-1-phenylbutan-2-one.

Molecular Properties

Compound Name1-fluoro-1-phenylbutan-2-one
PubChem CID90470836
Molecular FormulaC10H11FO
Molecular Weight166.19 g/mol
Exact Mass166.08
IUPAC Name1-fluoro-1-phenylbutan-2-one
SMILESCCC(=O)C(F)c1ccccc1
InChIInChI=1S/C10H11FO/c1-2-9(12)10(11)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3
InChIKeyUCTIOAIIMBNGAZ-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-fluoro-2-phenylacetic acid
CID 7003723
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
1-(ethylamino)-1-phenylbutan-2-one
CID 123921729
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
5-ethyl-5-hydroxy-4-phenylheptan-3-one
CID 129196616
1-(3,4-difluorophenyl)-1-phenylbutan-2-one
CID 167542388
(1R,2S)-2-(dimethylamino)-1-hydroxy-1-phenylpentan-3-one
CID 71241359
1-(dimethylamino)-2-methyl-1-phenylpentan-3-one;hydrochloride
CID 172694063
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
oxalic acid;1-phenylpropylbenzene
CID 67824543
4-benzoylheptane-3,5-dione
CID 107431218
ethyl (2S)-2-[(2-fluoro-2-phenylacetyl)amino]propanoate
CID 22894970

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-phenylbutan-2-one?
The IUPAC name of 1-fluoro-1-phenylbutan-2-one (CID 90470836) is 1-fluoro-1-phenylbutan-2-one.
What is the SMILES notation for 1-fluoro-1-phenylbutan-2-one?
The canonical SMILES for 1-fluoro-1-phenylbutan-2-one is CCC(=O)C(F)c1ccccc1.
What is the InChIKey of 1-fluoro-1-phenylbutan-2-one?
The InChIKey is UCTIOAIIMBNGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO/c1-2-9(12)10(11)8-6-4-3-5-7-8/h3-7,10H,2H2,1H3.
What are the key properties of 1-fluoro-1-phenylbutan-2-one?
1-fluoro-1-phenylbutan-2-one has a molecular weight of 166.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-phenylbutan-2-one is sourced from PubChem (CID 90470836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).