4-(2-bromo-5-fluorophenyl)-2-methylbutanal

C11H12BrFO — CID 64664097

IUPAC4-(2-bromo-5-fluorophenyl)-2-methylbutanal
SMILESCC(C=O)CCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO/c1-8(7-14)2-3-9-6-10(13)4-5-11(9)12/h4-8H,2-3H2,1H3
InChIKeyCSJIKTIAPWJGIT-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.36
Rot. Bonds4

About 4-(2-bromo-5-fluorophenyl)-2-methylbutanal

4-(2-bromo-5-fluorophenyl)-2-methylbutanal (PubChem CID 64664097) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 4-(2-bromo-5-fluorophenyl)-2-methylbutanal.

Molecular Properties

Compound Name4-(2-bromo-5-fluorophenyl)-2-methylbutanal
PubChem CID64664097
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name4-(2-bromo-5-fluorophenyl)-2-methylbutanal
SMILESCC(C=O)CCc1cc(F)ccc1Br
InChIInChI=1S/C11H12BrFO/c1-8(7-14)2-3-9-6-10(13)4-5-11(9)12/h4-8H,2-3H2,1H3
InChIKeyCSJIKTIAPWJGIT-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluorophenyl)-2-methylbutanal?
The IUPAC name of 4-(2-bromo-5-fluorophenyl)-2-methylbutanal (CID 64664097) is 4-(2-bromo-5-fluorophenyl)-2-methylbutanal.
What is the SMILES notation for 4-(2-bromo-5-fluorophenyl)-2-methylbutanal?
The canonical SMILES for 4-(2-bromo-5-fluorophenyl)-2-methylbutanal is CC(C=O)CCc1cc(F)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-fluorophenyl)-2-methylbutanal?
The InChIKey is CSJIKTIAPWJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-8(7-14)2-3-9-6-10(13)4-5-11(9)12/h4-8H,2-3H2,1H3.
What are the key properties of 4-(2-bromo-5-fluorophenyl)-2-methylbutanal?
4-(2-bromo-5-fluorophenyl)-2-methylbutanal has a molecular weight of 259.12 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluorophenyl)-2-methylbutanal is sourced from PubChem (CID 64664097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).