2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran

C12H14BrFO — CID 66360114

IUPAC2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC(Br)CCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C12H14BrFO/c1-8(13)2-4-11-7-9-6-10(14)3-5-12(9)15-11/h3,5-6,8,11H,2,4,7H2,1H3
InChIKeyWVGNYBBUWIQJDT-UHFFFAOYSA-N
MW273.14 g/mol
LogP3.69
Rot. Bonds3

About 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran

2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran (PubChem CID 66360114) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran
PubChem CID66360114
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC(Br)CCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C12H14BrFO/c1-8(13)2-4-11-7-9-6-10(14)3-5-12(9)15-11/h3,5-6,8,11H,2,4,7H2,1H3
InChIKeyWVGNYBBUWIQJDT-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran 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

4-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 66362834
2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 66360498
N-tert-butyl-4-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-methylbutan-1-amine
CID 66362836
4-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-methyl-N-propylbutan-1-amine
CID 66362644
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)hexan-3-one
CID 66364329
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
4-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 66360718
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 66362279
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]butan-1-amine
CID 81194067
3-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-N-methylbutane-1,3-diamine
CID 66365258

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran (CID 66360114) is 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran is CC(Br)CCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The InChIKey is WVGNYBBUWIQJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-8(13)2-4-11-7-9-6-10(14)3-5-12(9)15-11/h3,5-6,8,11H,2,4,7H2,1H3.
What are the key properties of 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran has a molecular weight of 273.14 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66360114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).