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

C10H10BrFO2 — CID 12047938

IUPACmethyl 3-(2-bromo-4-fluorophenyl)propanoate
SMILESCOC(=O)CCc1ccc(F)cc1Br
InChIInChI=1S/C10H10BrFO2/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11/h2,4,6H,3,5H2,1H3
InChIKeyKXMJYOIEODFYBW-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.69
Rot. Bonds3

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

methyl 3-(2-bromo-4-fluorophenyl)propanoate (PubChem CID 12047938) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 3-(2-bromo-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4-fluorophenyl)propanoate
PubChem CID12047938
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 3-(2-bromo-4-fluorophenyl)propanoate
SMILESCOC(=O)CCc1ccc(F)cc1Br
InChIInChI=1S/C10H10BrFO2/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11/h2,4,6H,3,5H2,1H3
InChIKeyKXMJYOIEODFYBW-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
CID 134634520
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
CID 104578657
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405
methyl 2-[1-[(2-bromo-4-fluorophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777949

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-(2-bromo-4-fluorophenyl)propanoate (CID 12047938) is methyl 3-(2-bromo-4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-(2-bromo-4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-(2-bromo-4-fluorophenyl)propanoate is COC(=O)CCc1ccc(F)cc1Br.
What is the InChIKey of methyl 3-(2-bromo-4-fluorophenyl)propanoate?
The InChIKey is KXMJYOIEODFYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-14-10(13)5-3-7-2-4-8(12)6-9(7)11/h2,4,6H,3,5H2,1H3.
What are the key properties of methyl 3-(2-bromo-4-fluorophenyl)propanoate?
methyl 3-(2-bromo-4-fluorophenyl)propanoate has a molecular weight of 261.09 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4-fluorophenyl)propanoate is sourced from PubChem (CID 12047938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).