1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione

C11H10BrFO3 — CID 146417198

IUPAC1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione
SMILESO=C(CO)CCC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFO3/c12-10-5-7(13)1-3-9(10)11(16)4-2-8(15)6-14/h1,3,5,14H,2,4,6H2
InChIKeyCNIJBRZPRSAXOE-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.11
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione

1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione (PubChem CID 146417198) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione
PubChem CID146417198
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Name1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione
SMILESO=C(CO)CCC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H10BrFO3/c12-10-5-7(13)1-3-9(10)11(16)4-2-8(15)6-14/h1,3,5,14H,2,4,6H2
InChIKeyCNIJBRZPRSAXOE-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
CID 164966859
1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
CID 125478285
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
1-(2-bromo-4-fluorophenyl)-2-naphthalen-1-ylethanone
CID 63528898
2-bromo-4-fluorobenzohydrazide
CID 16780865
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
1-(2-bromo-4-fluorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63527175
1-(2-bromo-4-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056276
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
CID 114978563
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione (CID 146417198) is 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione is O=C(CO)CCC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione?
The InChIKey is CNIJBRZPRSAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c12-10-5-7(13)1-3-9(10)11(16)4-2-8(15)6-14/h1,3,5,14H,2,4,6H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione?
1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione has a molecular weight of 289.10 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione is sourced from PubChem (CID 146417198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).