methyl 2-bromo-3-(4-fluorophenyl)butanoate

C11H12BrFO2 — CID 83665504

IUPACmethyl 2-bromo-3-(4-fluorophenyl)butanoate
SMILESCOC(=O)C(Br)C(C)c1ccc(F)cc1
InChIInChI=1S/C11H12BrFO2/c1-7(10(12)11(14)15-2)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3
InChIKeyTYILXRQGWVNZAO-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-bromo-3-(4-fluorophenyl)butanoate

methyl 2-bromo-3-(4-fluorophenyl)butanoate (PubChem CID 83665504) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-fluorophenyl)butanoate
PubChem CID83665504
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Namemethyl 2-bromo-3-(4-fluorophenyl)butanoate
SMILESCOC(=O)C(Br)C(C)c1ccc(F)cc1
InChIInChI=1S/C11H12BrFO2/c1-7(10(12)11(14)15-2)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3
InChIKeyTYILXRQGWVNZAO-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.87
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-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
methyl 2-(4-fluorophenyl)-3-sulfanylpropanoate
CID 117245362
methyl 2-(4-fluorophenyl)but-3-enoate
CID 146844756
methyl 2-(4-fluorophenyl)-3-methoxypropanoate
CID 117245338
2,3-dibromo-3-(4-fluorophenyl)propanoic acid
CID 122714820
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
dimethyl (2R)-2-(4-fluorophenyl)butanedioate
CID 94675067
methyl 2-cyclopropyl-2-(4-fluorophenyl)acetate
CID 82077609

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-fluorophenyl)butanoate?
The IUPAC name of methyl 2-bromo-3-(4-fluorophenyl)butanoate (CID 83665504) is methyl 2-bromo-3-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl 2-bromo-3-(4-fluorophenyl)butanoate is COC(=O)C(Br)C(C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-fluorophenyl)butanoate?
The InChIKey is TYILXRQGWVNZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-7(10(12)11(14)15-2)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-fluorophenyl)butanoate?
methyl 2-bromo-3-(4-fluorophenyl)butanoate has a molecular weight of 275.12 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 83665504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).