1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one

C14H19FO — CID 106883231

IUPAC1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C14H19FO/c1-6-14(4,5)13(16)12-10(3)7-9(2)8-11(12)15/h7-8H,6H2,1-5H3
InChIKeyHRIZSNXIXOMAQA-UHFFFAOYSA-N
MW222.30 g/mol
LogP4.06
Rot. Bonds3

About 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one

1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one (PubChem CID 106883231) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one
PubChem CID106883231
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C14H19FO/c1-6-14(4,5)13(16)12-10(3)7-9(2)8-11(12)15/h7-8H,6H2,1-5H3
InChIKeyHRIZSNXIXOMAQA-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Celestolide
CID 61585
Tonalide
CID 89440
Miltirone
CID 160142
2,4,6-Trimethylbenzaldehyde
CID 10254
2,4-Dimethylacetophenone
CID 6985
Ethanone, 1-(2,4,6-trimethylphenyl)-
CID 15461
4-Isopropylacetophenone
CID 12578
7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
CID 6930
Phantolide
CID 47167
1-(4-Hexylphenyl)prop-2-en-1-one
CID 14899645
6-Acetyltetralin
CID 69885
Traseolide
CID 50256

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one (CID 106883231) is 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1c(C)cc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one?
The InChIKey is HRIZSNXIXOMAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-6-14(4,5)13(16)12-10(3)7-9(2)8-11(12)15/h7-8H,6H2,1-5H3.
What are the key properties of 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one?
1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one has a molecular weight of 222.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 106883231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).