3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one

C11H12BrFO — CID 134624566

IUPAC3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
SMILESCCc1cc(F)ccc1C(=O)CCBr
InChIInChI=1S/C11H12BrFO/c1-2-8-7-9(13)3-4-10(8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyIYTBZYLLLWWFDW-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.36
Rot. Bonds4

About 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one

3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one (PubChem CID 134624566) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
PubChem CID134624566
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
SMILESCCc1cc(F)ccc1C(=O)CCBr
InChIInChI=1S/C11H12BrFO/c1-2-8-7-9(13)3-4-10(8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyIYTBZYLLLWWFDW-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.36
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-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
2-ethyl-4-fluorobenzoic acid
CID 22101376
N-chloro-2-ethyl-4-fluorobenzamide
CID 170651217
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
methyl 2-ethyl-4-fluorobenzenecarboximidothioate
CID 142108406
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
methyl 2-[2-(3-bromopropanoyl)-5-methylphenyl]acetate
CID 134614162
2-bromo-1-(2,4-difluorophenyl)ethanone
CID 2774185
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
2-amino-1-(2-ethyl-5-fluorophenyl)ethanone
CID 84768395

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one (CID 134624566) is 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one is CCc1cc(F)ccc1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one?
The InChIKey is IYTBZYLLLWWFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-2-8-7-9(13)3-4-10(8)11(14)5-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one?
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one has a molecular weight of 259.12 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one is sourced from PubChem (CID 134624566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).