1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one

C10H7BrF3IO2 — CID 134616039

IUPAC1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(I)ccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF3IO2/c1-5(16)9(11)7-4-6(15)2-3-8(7)17-10(12,13)14/h2-4,9H,1H3
InChIKeyHHGYIYWJSJUQOR-UHFFFAOYSA-N
MW422.97 g/mol
LogP4.21
Rot. Bonds3

About 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134616039) has the molecular formula C10H7BrF3IO2 and a molecular weight of 422.97 g/mol. Its IUPAC name is 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134616039
Molecular FormulaC10H7BrF3IO2
Molecular Weight422.97 g/mol
Exact Mass421.86
IUPAC Name1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(I)ccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF3IO2/c1-5(16)9(11)7-4-6(15)2-3-8(7)17-10(12,13)14/h2-4,9H,1H3
InChIKeyHHGYIYWJSJUQOR-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.97
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
CID 130971495
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
1-bromo-1-(2,4-diiodophenyl)propan-2-one
CID 130766612
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
1-bromo-1-[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170837180
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1-bromo-1-[3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134615871
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[2-ethoxy-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615758
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one (CID 134616039) is 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Br)c1cc(I)ccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is HHGYIYWJSJUQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3IO2/c1-5(16)9(11)7-4-6(15)2-3-8(7)17-10(12,13)14/h2-4,9H,1H3.
What are the key properties of 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 422.97 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134616039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).