2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran

C13H16BrFO — CID 66360498

IUPAC2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC(Br)C(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H16BrFO/c1-8(9(2)14)5-12-7-10-6-11(15)3-4-13(10)16-12/h3-4,6,8-9,12H,5,7H2,1-2H3
InChIKeyLCVULHXCGVTKCN-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.94
Rot. Bonds3

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

2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran (PubChem CID 66360498) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
PubChem CID66360498
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCC(Br)C(C)CC1Cc2cc(F)ccc2O1
InChIInChI=1S/C13H16BrFO/c1-8(9(2)14)5-12-7-10-6-11(15)3-4-13(10)16-12/h3-4,6,8-9,12H,5,7H2,1-2H3
InChIKeyLCVULHXCGVTKCN-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromobutyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 66360114
2-[2-(chloromethyl)-3-methylbutyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 66362279
1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)-2-methyl-N-propylpentan-3-amine
CID 66365123
[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 92670115
N-ethyl-3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-2-amine
CID 66364733
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 66363725
4-(1-bromoethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 81449951
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
1-cyclopropyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 66364285
1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine
CID 106353817
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran (CID 66360498) is 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran is CC(Br)C(C)CC1Cc2cc(F)ccc2O1.
What is the InChIKey of 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The InChIKey is LCVULHXCGVTKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-8(9(2)14)5-12-7-10-6-11(15)3-4-13(10)16-12/h3-4,6,8-9,12H,5,7H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran?
2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran has a molecular weight of 287.17 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylbutyl)-5-fluoro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66360498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).