1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one

C11H10BrFO — CID 103446388

IUPAC1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFO/c1-7(2)11(14)5-8-3-4-9(13)6-10(8)12/h3-4,6H,1,5H2,2H3
InChIKeyPLYGSOALSPEPRA-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.28
Rot. Bonds3

About 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one

1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one (PubChem CID 103446388) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
PubChem CID103446388
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFO/c1-7(2)11(14)5-8-3-4-9(13)6-10(8)12/h3-4,6H,1,5H2,2H3
InChIKeyPLYGSOALSPEPRA-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
2-(2-bromo-4-fluorophenyl)-1-(3,4,5-trifluorophenyl)ethanone
CID 62620275
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
CID 64540053
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
CID 116596500
3-[(2-bromo-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343950
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one (CID 103446388) is 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one?
The InChIKey is PLYGSOALSPEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-7(2)11(14)5-8-3-4-9(13)6-10(8)12/h3-4,6H,1,5H2,2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one?
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one has a molecular weight of 257.10 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 103446388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).