ethyl 3-bromo-2-fluoro-6-methylbenzoate

C10H10BrFO2 — CID 127000433

IUPACethyl 3-bromo-2-fluoro-6-methylbenzoate
SMILESCCOC(=O)c1c(C)ccc(Br)c1F
InChIInChI=1S/C10H10BrFO2/c1-3-14-10(13)8-6(2)4-5-7(11)9(8)12/h4-5H,3H2,1-2H3
InChIKeyUKLFHCIHBMCEGB-UHFFFAOYSA-N
MW261.09 g/mol
LogP3.07
Rot. Bonds2

About ethyl 3-bromo-2-fluoro-6-methylbenzoate

ethyl 3-bromo-2-fluoro-6-methylbenzoate (PubChem CID 127000433) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is ethyl 3-bromo-2-fluoro-6-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-fluoro-6-methylbenzoate
PubChem CID127000433
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Nameethyl 3-bromo-2-fluoro-6-methylbenzoate
SMILESCCOC(=O)c1c(C)ccc(Br)c1F
InChIInChI=1S/C10H10BrFO2/c1-3-14-10(13)8-6(2)4-5-7(11)9(8)12/h4-5H,3H2,1-2H3
InChIKeyUKLFHCIHBMCEGB-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-fluoro-6-methylbenzoate?
The IUPAC name of ethyl 3-bromo-2-fluoro-6-methylbenzoate (CID 127000433) is ethyl 3-bromo-2-fluoro-6-methylbenzoate.
What is the SMILES notation for ethyl 3-bromo-2-fluoro-6-methylbenzoate?
The canonical SMILES for ethyl 3-bromo-2-fluoro-6-methylbenzoate is CCOC(=O)c1c(C)ccc(Br)c1F.
What is the InChIKey of ethyl 3-bromo-2-fluoro-6-methylbenzoate?
The InChIKey is UKLFHCIHBMCEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-3-14-10(13)8-6(2)4-5-7(11)9(8)12/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-2-fluoro-6-methylbenzoate?
ethyl 3-bromo-2-fluoro-6-methylbenzoate has a molecular weight of 261.09 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-fluoro-6-methylbenzoate is sourced from PubChem (CID 127000433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).