methyl 4-bromo-5-fluoro-2-methylbenzoate

C9H8BrFO2 — CID 56965486

IUPACmethyl 4-bromo-5-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1C
InChIInChI=1S/C9H8BrFO2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4H,1-2H3
InChIKeyKVHVZAULIHMOLK-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.68
Rot. Bonds1

About methyl 4-bromo-5-fluoro-2-methylbenzoate

methyl 4-bromo-5-fluoro-2-methylbenzoate (PubChem CID 56965486) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is methyl 4-bromo-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-fluoro-2-methylbenzoate
PubChem CID56965486
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Namemethyl 4-bromo-5-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1C
InChIInChI=1S/C9H8BrFO2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4H,1-2H3
InChIKeyKVHVZAULIHMOLK-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-fluoro-2-methylbenzoate?
The IUPAC name of methyl 4-bromo-5-fluoro-2-methylbenzoate (CID 56965486) is methyl 4-bromo-5-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 4-bromo-5-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 4-bromo-5-fluoro-2-methylbenzoate is COC(=O)c1cc(F)c(Br)cc1C.
What is the InChIKey of methyl 4-bromo-5-fluoro-2-methylbenzoate?
The InChIKey is KVHVZAULIHMOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 4-bromo-5-fluoro-2-methylbenzoate?
methyl 4-bromo-5-fluoro-2-methylbenzoate has a molecular weight of 247.06 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 56965486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).