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

C12H13BrClFO2 — CID 67067425

IUPACmethyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
SMILESCOC(=O)C(CCCCl)c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrClFO2/c1-17-12(16)10(3-2-6-14)9-5-4-8(15)7-11(9)13/h4-5,7,10H,2-3,6H2,1H3
InChIKeyHQBNGAFWUAMLEM-UHFFFAOYSA-N
MW323.59 g/mol
LogP3.86
Rot. Bonds5

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

methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate (PubChem CID 67067425) has the molecular formula C12H13BrClFO2 and a molecular weight of 323.59 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
PubChem CID67067425
Molecular FormulaC12H13BrClFO2
Molecular Weight323.59 g/mol
Exact Mass321.98
IUPAC Namemethyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate
SMILESCOC(=O)C(CCCCl)c1ccc(F)cc1Br
InChIInChI=1S/C12H13BrClFO2/c1-17-12(16)10(3-2-6-14)9-5-4-8(15)7-11(9)13/h4-5,7,10H,2-3,6H2,1H3
InChIKeyHQBNGAFWUAMLEM-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(2-bromo-4-fluorophenyl)-3-oxobutanoate
CID 125474738
methyl (2S)-2-(2,4-dichlorophenyl)-5-(4-fluorophenoxy)pentanoate
CID 125465726
methyl 2-(2,4-dichlorophenyl)-5-(2,4,6-tribromophenoxy)pentanoate
CID 23315409
ethyl (3R)-3-(2-bromo-4-fluorophenyl)-3-(chloroamino)propanoate
CID 88937096
methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate
CID 107923909
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
methyl (2R)-2-(2,4-dichlorophenyl)-4-(4-fluorophenoxy)butanoate
CID 125465781
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate?
The IUPAC name of methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate (CID 67067425) is methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate.
What is the SMILES notation for methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate?
The canonical SMILES for methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate is COC(=O)C(CCCCl)c1ccc(F)cc1Br.
What is the InChIKey of methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate?
The InChIKey is HQBNGAFWUAMLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO2/c1-17-12(16)10(3-2-6-14)9-5-4-8(15)7-11(9)13/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate?
methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate has a molecular weight of 323.59 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-fluorophenyl)-5-chloropentanoate is sourced from PubChem (CID 67067425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).