bromobenzene;2,2,2-trifluoroacetaldehyde

C8H6BrF3O — CID 174914025

IUPACbromobenzene;2,2,2-trifluoroacetaldehyde
SMILESBrc1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C6H5Br.C2HF3O/c7-6-4-2-1-3-5-6;3-2(4,5)1-6/h1-5H;1H
InChIKeyIWZMABSFMODBPR-UHFFFAOYSA-N
MW255.03 g/mol
LogP3.20
Rot. Bonds

About bromobenzene;2,2,2-trifluoroacetaldehyde

bromobenzene;2,2,2-trifluoroacetaldehyde (PubChem CID 174914025) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is bromobenzene;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namebromobenzene;2,2,2-trifluoroacetaldehyde
PubChem CID174914025
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Namebromobenzene;2,2,2-trifluoroacetaldehyde
SMILESBrc1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C6H5Br.C2HF3O/c7-6-4-2-1-3-5-6;3-2(4,5)1-6/h1-5H;1H
InChIKeyIWZMABSFMODBPR-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bromobenzene;2,2,2-trifluoroacetaldehyde 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 bromobenzene;2,2,2-trifluoroacetaldehyde?
The IUPAC name of bromobenzene;2,2,2-trifluoroacetaldehyde (CID 174914025) is bromobenzene;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for bromobenzene;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for bromobenzene;2,2,2-trifluoroacetaldehyde is Brc1ccccc1.O=CC(F)(F)F.
What is the InChIKey of bromobenzene;2,2,2-trifluoroacetaldehyde?
The InChIKey is IWZMABSFMODBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C2HF3O/c7-6-4-2-1-3-5-6;3-2(4,5)1-6/h1-5H;1H.
What are the key properties of bromobenzene;2,2,2-trifluoroacetaldehyde?
bromobenzene;2,2,2-trifluoroacetaldehyde has a molecular weight of 255.03 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 174914025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).