methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate

C12H12BrFO3 — CID 146010769

IUPACmethyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO3/c1-17-12(16)4-2-3-11(15)9-6-5-8(13)7-10(9)14/h5-7H,2-4H2,1H3
InChIKeyLRFZMVLUIQNWHX-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.11
Rot. Bonds5

About methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate

methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate (PubChem CID 146010769) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
PubChem CID146010769
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Namemethyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H12BrFO3/c1-17-12(16)4-2-3-11(15)9-6-5-8(13)7-10(9)14/h5-7H,2-4H2,1H3
InChIKeyLRFZMVLUIQNWHX-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 146010872
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
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methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
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1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
4-bromo-2-fluoro-N-(methoxymethyl)benzamide
CID 71433414
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020
4-bromo-2-fluoro-N-(3-methoxypropyl)benzamide
CID 43090254
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate (CID 146010769) is methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate is COC(=O)CCCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate?
The InChIKey is LRFZMVLUIQNWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-17-12(16)4-2-3-11(15)9-6-5-8(13)7-10(9)14/h5-7H,2-4H2,1H3.
What are the key properties of methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate?
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate has a molecular weight of 303.13 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 146010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).