3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal

C11H12BrFO2 — CID 165409834

IUPAC3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal
SMILESCC(C)(C=O)COc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO2/c1-11(2,6-14)7-15-10-5-8(13)3-4-9(10)12/h3-6H,7H2,1-2H3
InChIKeyKPRAOAUCKRTFPI-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.19
Rot. Bonds4

About 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal

3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal (PubChem CID 165409834) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal
PubChem CID165409834
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal
SMILESCC(C)(C=O)COc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO2/c1-11(2,6-14)7-15-10-5-8(13)3-4-9(10)12/h3-6H,7H2,1-2H3
InChIKeyKPRAOAUCKRTFPI-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596
1-bromo-4-fluoro-2-[(2-methylpropan-2-yl)oxy]benzene
CID 101467707
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251
6-(2-bromo-5-fluorophenoxy)hexan-1-ol
CID 103867953
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chloro-4-fluorophenyl)methylideneamino]acetamide
CID 4980952
2-(2-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113267861
N-[2-(2-bromo-5-fluorophenoxy)ethyl]-N-methylethanesulfonamide
CID 167826342
1-bromo-4-fluoro-2-[(2-fluorophenyl)methoxy]benzene
CID 79020415
2-(3-bromo-2,2-dimethylpropoxy)-4-fluoro-1-methylbenzene
CID 102981408
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
2-(2-bromo-5-fluorophenoxy)-N-cyclopentylacetamide
CID 81495219
2-[2-[(2-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460810

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal?
The IUPAC name of 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal (CID 165409834) is 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal?
The canonical SMILES for 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal is CC(C)(C=O)COc1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal?
The InChIKey is KPRAOAUCKRTFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-11(2,6-14)7-15-10-5-8(13)3-4-9(10)12/h3-6H,7H2,1-2H3.
What are the key properties of 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal?
3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal has a molecular weight of 275.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenoxy)-2,2-dimethylpropanal is sourced from PubChem (CID 165409834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).