2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal

C10H9BrF2O — CID 59892064

IUPAC2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal
SMILESCC(F)(C=O)c1ccc(CBr)cc1F
InChIInChI=1S/C10H9BrF2O/c1-10(13,6-14)8-3-2-7(5-11)4-9(8)12/h2-4,6H,5H2,1H3
InChIKeyXCNRQEVZTPYDMR-UHFFFAOYSA-N
MW263.08 g/mol
LogP3.10
Rot. Bonds3

About 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal

2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal (PubChem CID 59892064) has the molecular formula C10H9BrF2O and a molecular weight of 263.08 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal
PubChem CID59892064
Molecular FormulaC10H9BrF2O
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal
SMILESCC(F)(C=O)c1ccc(CBr)cc1F
InChIInChI=1S/C10H9BrF2O/c1-10(13,6-14)8-3-2-7(5-11)4-9(8)12/h2-4,6H,5H2,1H3
InChIKeyXCNRQEVZTPYDMR-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal?
The IUPAC name of 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal (CID 59892064) is 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal.
What is the SMILES notation for 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal?
The canonical SMILES for 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal is CC(F)(C=O)c1ccc(CBr)cc1F.
What is the InChIKey of 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal?
The InChIKey is XCNRQEVZTPYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O/c1-10(13,6-14)8-3-2-7(5-11)4-9(8)12/h2-4,6H,5H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal?
2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal has a molecular weight of 263.08 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-fluorophenyl]-2-fluoropropanal is sourced from PubChem (CID 59892064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).