4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one

C11H11BrF2O — CID 102224011

IUPAC4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCC(F)(F)Br)cc1
InChIInChI=1S/C11H11BrF2O/c1-8-2-4-9(5-3-8)10(15)6-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyFAMLADDZBTXFHI-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.95
Rot. Bonds4

About 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one

4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one (PubChem CID 102224011) has the molecular formula C11H11BrF2O and a molecular weight of 277.11 g/mol. Its IUPAC name is 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
PubChem CID102224011
Molecular FormulaC11H11BrF2O
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)CCC(F)(F)Br)cc1
InChIInChI=1S/C11H11BrF2O/c1-8-2-4-9(5-3-8)10(15)6-7-11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyFAMLADDZBTXFHI-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.95
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

3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 162409528
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1-(4-methylphenyl)propan-1-one
CID 107486425
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
ethyl 4-(4,4-difluoropentanoyl)benzoate
CID 175280230
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
3-[di(propan-2-yl)amino]-1-(4-methylphenyl)propan-1-one
CID 174749229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one?
The IUPAC name of 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one (CID 102224011) is 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one?
The canonical SMILES for 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one is Cc1ccc(C(=O)CCC(F)(F)Br)cc1.
What is the InChIKey of 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one?
The InChIKey is FAMLADDZBTXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O/c1-8-2-4-9(5-3-8)10(15)6-7-11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one?
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one has a molecular weight of 277.11 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 102224011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).