2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one

C13H16BrFO — CID 62394983

IUPAC2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
SMILESCc1ccc(CC(Br)C(=O)C(C)C)cc1F
InChIInChI=1S/C13H16BrFO/c1-8(2)13(16)11(14)6-10-5-4-9(3)12(15)7-10/h4-5,7-8,11H,6H2,1-3H3
InChIKeyCJRGBOOZRCCKSJ-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.67
Rot. Bonds4

About 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one

2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one (PubChem CID 62394983) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
PubChem CID62394983
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
SMILESCc1ccc(CC(Br)C(=O)C(C)C)cc1F
InChIInChI=1S/C13H16BrFO/c1-8(2)13(16)11(14)6-10-5-4-9(3)12(15)7-10/h4-5,7-8,11H,6H2,1-3H3
InChIKeyCJRGBOOZRCCKSJ-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
3-(3-fluoro-4-methylphenyl)-2-methylpropan-1-ol
CID 107129475
2-bromo-1-(3,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394990
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
CID 118207534
2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
CID 107623239
3-bromo-4-(4-bromo-3-fluorophenyl)butan-2-one
CID 65436244
2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
CID 107616973
2-(4-bromophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 60797592
2-fluoro-4-[1-fluoro-2-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 86172887

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one (CID 62394983) is 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one is Cc1ccc(CC(Br)C(=O)C(C)C)cc1F.
What is the InChIKey of 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one?
The InChIKey is CJRGBOOZRCCKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-8(2)13(16)11(14)6-10-5-4-9(3)12(15)7-10/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one?
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one has a molecular weight of 287.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one is sourced from PubChem (CID 62394983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).