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

C11H10BrFO — CID 116659410

IUPAC1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C11H10BrFO/c1-2-4-9(14)7-8-5-3-6-10(13)11(8)12/h2-3,5-6H,1,4,7H2
InChIKeyYDMLGOPEDSOCCG-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.28
Rot. Bonds4

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

1-(2-bromo-3-fluorophenyl)pent-4-en-2-one (PubChem CID 116659410) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
PubChem CID116659410
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C11H10BrFO/c1-2-4-9(14)7-8-5-3-6-10(13)11(8)12/h2-3,5-6H,1,4,7H2
InChIKeyYDMLGOPEDSOCCG-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-(2-bromo-3-fluorophenyl)-3-(ethylamino)propan-2-one
CID 116562639
1-(2-bromo-3-fluorophenyl)pent-4-en-1-one
CID 114974946
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
1-(2-bromo-3-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656402
(E)-1-(2-bromo-3-fluorophenyl)hex-3-en-2-one
CID 103454108
1-(2-bromo-3-fluorophenyl)-3-(cyclopentylamino)propan-2-one
CID 116559142
1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
CID 105121364
1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
CID 116659615
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
1-(2-bromo-3-fluorophenyl)-3-cyclohexylidenepropan-2-one
CID 103457735
1-(2-bromo-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473771

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one (CID 116659410) is 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one is C=CCC(=O)Cc1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one?
The InChIKey is YDMLGOPEDSOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-2-4-9(14)7-8-5-3-6-10(13)11(8)12/h2-3,5-6H,1,4,7H2.
What are the key properties of 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one?
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one has a molecular weight of 257.10 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)pent-4-en-2-one is sourced from PubChem (CID 116659410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).