1-(2-fluoro-4-methylphenyl)butan-1-one

C11H13FO — CID 83957348

IUPAC1-(2-fluoro-4-methylphenyl)butan-1-one
SMILESCCCC(=O)c1ccc(C)cc1F
InChIInChI=1S/C11H13FO/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h5-7H,3-4H2,1-2H3
InChIKeyHDNDUSCILHOVQS-UHFFFAOYSA-N
MW180.22 g/mol
LogP3.12
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)butan-1-one

1-(2-fluoro-4-methylphenyl)butan-1-one (PubChem CID 83957348) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)butan-1-one
PubChem CID83957348
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name1-(2-fluoro-4-methylphenyl)butan-1-one
SMILESCCCC(=O)c1ccc(C)cc1F
InChIInChI=1S/C11H13FO/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h5-7H,3-4H2,1-2H3
InChIKeyHDNDUSCILHOVQS-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
5-bromo-1-(2-fluoro-4-methylphenyl)pentan-1-one
CID 146010026
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
2-amino-1-(2-fluoro-4-methylphenyl)ethanone
CID 59233227
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)propan-1-one
CID 114978262
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
CID 83957347
2-(2,6-dimethylphenyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115792574
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-(2-fluoro-4-methylphenyl)-3-methylbut-3-en-1-one
CID 115780535
1-(2-fluoro-4-methylphenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812673
1-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)propan-1-one
CID 24726367

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)butan-1-one?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)butan-1-one (CID 83957348) is 1-(2-fluoro-4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)butan-1-one?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)butan-1-one is CCCC(=O)c1ccc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)butan-1-one?
The InChIKey is HDNDUSCILHOVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)butan-1-one?
1-(2-fluoro-4-methylphenyl)butan-1-one has a molecular weight of 180.22 g/mol, XLogP of 3.12, 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-methylphenyl)butan-1-one is sourced from PubChem (CID 83957348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).