3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal

C11H12BrFO — CID 130631347

IUPAC3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-11(2,7-14)6-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3
InChIKeyZWVMDUCUWAIDHT-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.36
Rot. Bonds3

About 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal

3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal (PubChem CID 130631347) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
PubChem CID130631347
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-11(2,7-14)6-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3
InChIKeyZWVMDUCUWAIDHT-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-2,2-dimethylpropanal
CID 12814764
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
2-bromo-4-[2-(chloromethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102641977
4-(3-bromo-4-fluorophenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 81022999
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
2-[(3-bromo-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62723478
1-(3-bromo-4-fluorophenyl)-2-(2-bromophenyl)propan-2-amine
CID 63408536
3-(3-bromo-4-fluorophenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83148247
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009
3-(3,4-difluorophenyl)-2-hydroxy-2-methylpropanal
CID 82919795
2-[(3-bromo-4-fluorophenyl)methyl]-2-fluorobutan-1-amine
CID 112565924

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal (CID 130631347) is 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal?
The InChIKey is ZWVMDUCUWAIDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-11(2,7-14)6-8-3-4-10(13)9(12)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal?
3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal has a molecular weight of 259.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanal is sourced from PubChem (CID 130631347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).