1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione

C18H14BrFO3 — CID 69166968

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione
SMILESCC1(C)Cc2cc(C(=O)C(=O)c3ccc(F)c(Br)c3)ccc2O1
InChIInChI=1S/C18H14BrFO3/c1-18(2)9-12-7-10(4-6-15(12)23-18)16(21)17(22)11-3-5-14(20)13(19)8-11/h3-8H,9H2,1-2H3
InChIKeyKIUHFVKTWQGLEU-UHFFFAOYSA-N
MW377.21 g/mol
LogP4.37
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione

1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione (PubChem CID 69166968) has the molecular formula C18H14BrFO3 and a molecular weight of 377.21 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione
PubChem CID69166968
Molecular FormulaC18H14BrFO3
Molecular Weight377.21 g/mol
Exact Mass376.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione
SMILESCC1(C)Cc2cc(C(=O)C(=O)c3ccc(F)c(Br)c3)ccc2O1
InChIInChI=1S/C18H14BrFO3/c1-18(2)9-12-7-10(4-6-15(12)23-18)16(21)17(22)11-3-5-14(20)13(19)8-11/h3-8H,9H2,1-2H3
InChIKeyKIUHFVKTWQGLEU-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione 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 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione (CID 69166968) is 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione is CC1(C)Cc2cc(C(=O)C(=O)c3ccc(F)c(Br)c3)ccc2O1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione?
The InChIKey is KIUHFVKTWQGLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFO3/c1-18(2)9-12-7-10(4-6-15(12)23-18)16(21)17(22)11-3-5-14(20)13(19)8-11/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione?
1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione has a molecular weight of 377.21 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione is sourced from PubChem (CID 69166968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).