methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate

C11H12BrFO2 — CID 134634520

IUPACmethyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(CF)ccc1Br
InChIInChI=1S/C11H12BrFO2/c1-15-11(14)5-3-9-6-8(7-13)2-4-10(9)12/h2,4,6H,3,5,7H2,1H3
InChIKeyUPGPBUGUGOFKGE-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.02
Rot. Bonds4

About methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate

methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate (PubChem CID 134634520) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
PubChem CID134634520
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Namemethyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
SMILESCOC(=O)CCc1cc(CF)ccc1Br
InChIInChI=1S/C11H12BrFO2/c1-15-11(14)5-3-9-6-8(7-13)2-4-10(9)12/h2,4,6H,3,5,7H2,1H3
InChIKeyUPGPBUGUGOFKGE-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405
methyl 3-(2-bromo-4-fluorophenyl)propanoate
CID 12047938
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate (CID 134634520) is methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate is COC(=O)CCc1cc(CF)ccc1Br.
What is the InChIKey of methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate?
The InChIKey is UPGPBUGUGOFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-15-11(14)5-3-9-6-8(7-13)2-4-10(9)12/h2,4,6H,3,5,7H2,1H3.
What are the key properties of methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate?
methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate has a molecular weight of 275.12 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134634520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).