(4-bromo-3-fluorophenyl)methyl acetate

C9H8BrFO2 — CID 68743748

IUPAC(4-bromo-3-fluorophenyl)methyl acetate
SMILESCC(=O)OCc1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFO2/c1-6(12)13-5-7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3
InChIKeyPSRSHMUQOKQRNG-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.65
Rot. Bonds2

About (4-bromo-3-fluorophenyl)methyl acetate

(4-bromo-3-fluorophenyl)methyl acetate (PubChem CID 68743748) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)methyl acetate.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)methyl acetate
PubChem CID68743748
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name(4-bromo-3-fluorophenyl)methyl acetate
SMILESCC(=O)OCc1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFO2/c1-6(12)13-5-7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3
InChIKeyPSRSHMUQOKQRNG-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)methyl acetate?
The IUPAC name of (4-bromo-3-fluorophenyl)methyl acetate (CID 68743748) is (4-bromo-3-fluorophenyl)methyl acetate.
What is the SMILES notation for (4-bromo-3-fluorophenyl)methyl acetate?
The canonical SMILES for (4-bromo-3-fluorophenyl)methyl acetate is CC(=O)OCc1ccc(Br)c(F)c1.
What is the InChIKey of (4-bromo-3-fluorophenyl)methyl acetate?
The InChIKey is PSRSHMUQOKQRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-6(12)13-5-7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3.
What are the key properties of (4-bromo-3-fluorophenyl)methyl acetate?
(4-bromo-3-fluorophenyl)methyl acetate has a molecular weight of 247.06 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)methyl acetate is sourced from PubChem (CID 68743748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).