(4-bromo-2-fluoro-3,5-dimethylphenyl) acetate

C10H10BrFO2 — CID 123811573

IUPAC(4-bromo-2-fluoro-3,5-dimethylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(Br)c(C)c1F
InChIInChI=1S/C10H10BrFO2/c1-5-4-8(14-7(3)13)10(12)6(2)9(5)11/h4H,1-3H3
InChIKeyLKQXUPPXPAOUMQ-UHFFFAOYSA-N
MW261.09 g/mol
LogP3.13
Rot. Bonds1

About (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate

(4-bromo-2-fluoro-3,5-dimethylphenyl) acetate (PubChem CID 123811573) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate.

Molecular Properties

Compound Name(4-bromo-2-fluoro-3,5-dimethylphenyl) acetate
PubChem CID123811573
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name(4-bromo-2-fluoro-3,5-dimethylphenyl) acetate
SMILESCC(=O)Oc1cc(C)c(Br)c(C)c1F
InChIInChI=1S/C10H10BrFO2/c1-5-4-8(14-7(3)13)10(12)6(2)9(5)11/h4H,1-3H3
InChIKeyLKQXUPPXPAOUMQ-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate?
The IUPAC name of (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate (CID 123811573) is (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate.
What is the SMILES notation for (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate?
The canonical SMILES for (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate is CC(=O)Oc1cc(C)c(Br)c(C)c1F.
What is the InChIKey of (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate?
The InChIKey is LKQXUPPXPAOUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-5-4-8(14-7(3)13)10(12)6(2)9(5)11/h4H,1-3H3.
What are the key properties of (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate?
(4-bromo-2-fluoro-3,5-dimethylphenyl) acetate has a molecular weight of 261.09 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluoro-3,5-dimethylphenyl) acetate is sourced from PubChem (CID 123811573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).