4-(2-fluoro-4-methylphenyl)butan-2-one

C11H13FO — CID 83696261

IUPAC4-(2-fluoro-4-methylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(C)cc1F
InChIInChI=1S/C11H13FO/c1-8-3-5-10(11(12)7-8)6-4-9(2)13/h3,5,7H,4,6H2,1-2H3
InChIKeyRDTAOWXCCZUEKE-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.66
Rot. Bonds3

About 4-(2-fluoro-4-methylphenyl)butan-2-one

4-(2-fluoro-4-methylphenyl)butan-2-one (PubChem CID 83696261) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)butan-2-one
PubChem CID83696261
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name4-(2-fluoro-4-methylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(C)cc1F
InChIInChI=1S/C11H13FO/c1-8-3-5-10(11(12)7-8)6-4-9(2)13/h3,5,7H,4,6H2,1-2H3
InChIKeyRDTAOWXCCZUEKE-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,4-difluorophenyl)butan-2-one
CID 62197971
(2-fluoro-4-methylphenyl)methanesulfinic acid
CID 58298361
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
4-(2-fluoro-4-methylphenyl)-2-methylbutan-2-ol
CID 142361288
acetyloxymethyl 2-(2-fluoro-4-methylphenyl)acetate
CID 58883436
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
N-[(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 61033995

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)butan-2-one?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)butan-2-one (CID 83696261) is 4-(2-fluoro-4-methylphenyl)butan-2-one.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)butan-2-one?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)butan-2-one is CC(=O)CCc1ccc(C)cc1F.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)butan-2-one?
The InChIKey is RDTAOWXCCZUEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8-3-5-10(11(12)7-8)6-4-9(2)13/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 4-(2-fluoro-4-methylphenyl)butan-2-one?
4-(2-fluoro-4-methylphenyl)butan-2-one has a molecular weight of 180.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)butan-2-one is sourced from PubChem (CID 83696261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).