1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one

C11H12BrFO — CID 134616896

IUPAC1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
SMILESCCc1ccc(F)c(CC(=O)CBr)c1
InChIInChI=1S/C11H12BrFO/c1-2-8-3-4-11(13)9(5-8)6-10(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeySXHYWUDFOWWFJY-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.89
Rot. Bonds4

About 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one

1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one (PubChem CID 134616896) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
PubChem CID134616896
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one
SMILESCCc1ccc(F)c(CC(=O)CBr)c1
InChIInChI=1S/C11H12BrFO/c1-2-8-3-4-11(13)9(5-8)6-10(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeySXHYWUDFOWWFJY-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
CID 134616347
2,4-diethyl-1-fluorobenzene;ethane
CID 143588111
1-(5-ethyl-2-fluorophenyl)propan-2-one
CID 117278354
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
1-bromo-3-(4-chloro-2-ethylphenyl)propan-2-one
CID 134616753
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
5-(5-ethyl-2-fluorophenyl)pentanoic acid
CID 143472100
1-bromo-3-[2-fluoro-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641354
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-(bromomethyl)-4-ethyl-2-fluorobenzene
CID 91883092
1-bromo-3-(2-ethyl-4-iodophenyl)propan-2-one
CID 134616311
1-bromo-3-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131093105

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one (CID 134616896) is 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one is CCc1ccc(F)c(CC(=O)CBr)c1.
What is the InChIKey of 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one?
The InChIKey is SXHYWUDFOWWFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-2-8-3-4-11(13)9(5-8)6-10(14)7-12/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one?
1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one has a molecular weight of 259.12 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(5-ethyl-2-fluorophenyl)propan-2-one is sourced from PubChem (CID 134616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).