methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate

C11H10BrFO2 — CID 169479862

IUPACmethyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(F)ccc(C)c1Br
InChIInChI=1S/C11H10BrFO2/c1-7-3-5-9(13)8(11(7)12)4-6-10(14)15-2/h3-6H,1-2H3
InChIKeyNXACLSJAFHKJAF-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.08
Rot. Bonds2

About methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate

methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate (PubChem CID 169479862) has the molecular formula C11H10BrFO2 and a molecular weight of 273.10 g/mol. Its IUPAC name is methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
PubChem CID169479862
Molecular FormulaC11H10BrFO2
Molecular Weight273.10 g/mol
Exact Mass271.98
IUPAC Namemethyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1c(F)ccc(C)c1Br
InChIInChI=1S/C11H10BrFO2/c1-7-3-5-9(13)8(11(7)12)4-6-10(14)15-2/h3-6H,1-2H3
InChIKeyNXACLSJAFHKJAF-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate (CID 169479862) is methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate is COC(=O)C=Cc1c(F)ccc(C)c1Br.
What is the InChIKey of methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate?
The InChIKey is NXACLSJAFHKJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO2/c1-7-3-5-9(13)8(11(7)12)4-6-10(14)15-2/h3-6H,1-2H3.
What are the key properties of methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate?
methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate has a molecular weight of 273.10 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 169479862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).