methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate

C9H8BrFO3 — CID 163395449

IUPACmethyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1CO
InChIInChI=1S/C9H8BrFO3/c1-14-9(13)6-3-7(10)8(11)2-5(6)4-12/h2-3,12H,4H2,1H3
InChIKeyYKYZKYQYTBPXJV-UHFFFAOYSA-N
MW263.06 g/mol
LogP1.87
Rot. Bonds2

About methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate

methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate (PubChem CID 163395449) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
PubChem CID163395449
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Namemethyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1CO
InChIInChI=1S/C9H8BrFO3/c1-14-9(13)6-3-7(10)8(11)2-5(6)4-12/h2-3,12H,4H2,1H3
InChIKeyYKYZKYQYTBPXJV-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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Related Compounds

methyl 2-bromo-4-fluoro-5-(hydroxymethyl)benzoate
CID 118186621
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
CID 131274868
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
(4-bromo-2-fluorophenyl)methanol;methyl 4-bromo-2-fluorobenzoate
CID 161186982
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methyl 4-bromo-2-(dibromomethyl)-5-fluorobenzoate
CID 165406435
methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate?
The IUPAC name of methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate (CID 163395449) is methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate is COC(=O)c1cc(Br)c(F)cc1CO.
What is the InChIKey of methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate?
The InChIKey is YKYZKYQYTBPXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-14-9(13)6-3-7(10)8(11)2-5(6)4-12/h2-3,12H,4H2,1H3.
What are the key properties of methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate?
methyl 5-bromo-4-fluoro-2-(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 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 163395449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).