methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate

C9H8BrFO3 — CID 170987173

IUPACmethyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1c(F)ccc(CO)c1Br
InChIInChI=1S/C9H8BrFO3/c1-14-9(13)7-6(11)3-2-5(4-12)8(7)10/h2-3,12H,4H2,1H3
InChIKeyUDNAUBHUBQKUTE-UHFFFAOYSA-N
MW263.06 g/mol
LogP1.87
Rot. Bonds2

About methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate

methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate (PubChem CID 170987173) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
PubChem CID170987173
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Namemethyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate
SMILESCOC(=O)c1c(F)ccc(CO)c1Br
InChIInChI=1S/C9H8BrFO3/c1-14-9(13)7-6(11)3-2-5(4-12)8(7)10/h2-3,12H,4H2,1H3
InChIKeyUDNAUBHUBQKUTE-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate (CID 170987173) is methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate is COC(=O)c1c(F)ccc(CO)c1Br.
What is the InChIKey of methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate?
The InChIKey is UDNAUBHUBQKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-14-9(13)7-6(11)3-2-5(4-12)8(7)10/h2-3,12H,4H2,1H3.
What are the key properties of methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate?
methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate has a molecular weight of 263.06 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-fluoro-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 170987173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).