[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate

C13H16BrFO3 — CID 69246555

IUPAC[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate
SMILESCOc1ccc(F)cc1CCC(CBr)OC(C)=O
InChIInChI=1S/C13H16BrFO3/c1-9(16)18-12(8-14)5-3-10-7-11(15)4-6-13(10)17-2/h4,6-7,12H,3,5,8H2,1-2H3
InChIKeyBBGSMOMSPILGSE-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.09
Rot. Bonds6

About [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate

[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate (PubChem CID 69246555) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate
PubChem CID69246555
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Name[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate
SMILESCOc1ccc(F)cc1CCC(CBr)OC(C)=O
InChIInChI=1S/C13H16BrFO3/c1-9(16)18-12(8-14)5-3-10-7-11(15)4-6-13(10)17-2/h4,6-7,12H,3,5,8H2,1-2H3
InChIKeyBBGSMOMSPILGSE-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)pentan-3-ol
CID 82782849
2-(3-chloropentyl)-4-fluoro-1-methoxybenzene
CID 82782154
5-[2-(5-fluoro-2-methoxyphenyl)ethylamino]pentan-2-one
CID 115236659
3-amino-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115154397
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955
(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol
CID 129368321
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042003
4-(5-fluoro-2-methoxyphenyl)-2-methylbutan-2-ol
CID 82113404
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312

Frequently Asked Questions

What is the IUPAC name of [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate?
The IUPAC name of [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate (CID 69246555) is [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate.
What is the SMILES notation for [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate?
The canonical SMILES for [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate is COc1ccc(F)cc1CCC(CBr)OC(C)=O.
What is the InChIKey of [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate?
The InChIKey is BBGSMOMSPILGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-9(16)18-12(8-14)5-3-10-7-11(15)4-6-13(10)17-2/h4,6-7,12H,3,5,8H2,1-2H3.
What are the key properties of [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate?
[1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate has a molecular weight of 319.17 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-4-(5-fluoro-2-methoxyphenyl)butan-2-yl] acetate is sourced from PubChem (CID 69246555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).