bromobenzene;1,2,2-trifluoroethenol

C8H6BrF3O — CID 175274270

IUPACbromobenzene;1,2,2-trifluoroethenol
SMILESBrc1ccccc1.OC(F)=C(F)F
InChIInChI=1S/C6H5Br.C2HF3O/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H;6H
InChIKeyAKIIIDYUBJPUQS-UHFFFAOYSA-N
MW255.03 g/mol
LogP4.03
Rot. Bonds

About bromobenzene;1,2,2-trifluoroethenol

bromobenzene;1,2,2-trifluoroethenol (PubChem CID 175274270) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is bromobenzene;1,2,2-trifluoroethenol.

Molecular Properties

Compound Namebromobenzene;1,2,2-trifluoroethenol
PubChem CID175274270
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Namebromobenzene;1,2,2-trifluoroethenol
SMILESBrc1ccccc1.OC(F)=C(F)F
InChIInChI=1S/C6H5Br.C2HF3O/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H;6H
InChIKeyAKIIIDYUBJPUQS-UHFFFAOYSA-N
XLogP4.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze bromobenzene;1,2,2-trifluoroethenol 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;1,2,2-trifluoroethenol?
The IUPAC name of bromobenzene;1,2,2-trifluoroethenol (CID 175274270) is bromobenzene;1,2,2-trifluoroethenol.
What is the SMILES notation for bromobenzene;1,2,2-trifluoroethenol?
The canonical SMILES for bromobenzene;1,2,2-trifluoroethenol is Brc1ccccc1.OC(F)=C(F)F.
What is the InChIKey of bromobenzene;1,2,2-trifluoroethenol?
The InChIKey is AKIIIDYUBJPUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C2HF3O/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H;6H.
What are the key properties of bromobenzene;1,2,2-trifluoroethenol?
bromobenzene;1,2,2-trifluoroethenol has a molecular weight of 255.03 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1,2,2-trifluoroethenol is sourced from PubChem (CID 175274270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).