[bromo-(3-fluorophenyl)methyl] acetate

C9H8BrFO2 — CID 174595381

IUPAC[bromo-(3-fluorophenyl)methyl] acetate
SMILESCC(=O)OC(Br)c1cccc(F)c1
InChIInChI=1S/C9H8BrFO2/c1-6(12)13-9(10)7-3-2-4-8(11)5-7/h2-5,9H,1H3
InChIKeyNORWPUCKGBIVGG-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.78
Rot. Bonds2

About [bromo-(3-fluorophenyl)methyl] acetate

[bromo-(3-fluorophenyl)methyl] acetate (PubChem CID 174595381) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is [bromo-(3-fluorophenyl)methyl] acetate.

Molecular Properties

Compound Name[bromo-(3-fluorophenyl)methyl] acetate
PubChem CID174595381
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name[bromo-(3-fluorophenyl)methyl] acetate
SMILESCC(=O)OC(Br)c1cccc(F)c1
InChIInChI=1S/C9H8BrFO2/c1-6(12)13-9(10)7-3-2-4-8(11)5-7/h2-5,9H,1H3
InChIKeyNORWPUCKGBIVGG-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)prop-2-enyl acetate
CID 18187447
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
bromo 2-(3-fluorophenyl)propanoate
CID 174735540
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
(E)-4-(3-fluorophenyl)-4-(3-methoxyphenyl)-2-methylbut-2-enoic acid
CID 122698638
methyl 2-acetamido-2-(3-fluorophenyl)acetate
CID 116860635
methyl 2-aminooxy-2-(3-fluorophenyl)acetate
CID 105451939
5-(3-fluorophenyl)-5-(methylamino)pentan-2-one
CID 116956231
1-(3-fluorophenyl)-1-propoxypropan-2-one
CID 83226536

Frequently Asked Questions

What is the IUPAC name of [bromo-(3-fluorophenyl)methyl] acetate?
The IUPAC name of [bromo-(3-fluorophenyl)methyl] acetate (CID 174595381) is [bromo-(3-fluorophenyl)methyl] acetate.
What is the SMILES notation for [bromo-(3-fluorophenyl)methyl] acetate?
The canonical SMILES for [bromo-(3-fluorophenyl)methyl] acetate is CC(=O)OC(Br)c1cccc(F)c1.
What is the InChIKey of [bromo-(3-fluorophenyl)methyl] acetate?
The InChIKey is NORWPUCKGBIVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-6(12)13-9(10)7-3-2-4-8(11)5-7/h2-5,9H,1H3.
What are the key properties of [bromo-(3-fluorophenyl)methyl] acetate?
[bromo-(3-fluorophenyl)methyl] acetate has a molecular weight of 247.06 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(3-fluorophenyl)methyl] acetate is sourced from PubChem (CID 174595381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).