2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran

C15H20Br2O — CID 79455391

IUPAC2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCCC(CBr)(CBr)CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C15H20Br2O/c1-3-15(9-16,10-17)8-13-7-12-6-11(2)4-5-14(12)18-13/h4-6,13H,3,7-10H2,1-2H3
InChIKeyVFEHZMFMSVXYLL-UHFFFAOYSA-N
MW376.13 g/mol
LogP4.87
Rot. Bonds5

About 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran

2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran (PubChem CID 79455391) has the molecular formula C15H20Br2O and a molecular weight of 376.13 g/mol. Its IUPAC name is 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran
PubChem CID79455391
Molecular FormulaC15H20Br2O
Molecular Weight376.13 g/mol
Exact Mass373.99
IUPAC Name2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCCC(CBr)(CBr)CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C15H20Br2O/c1-3-15(9-16,10-17)8-13-7-12-6-11(2)4-5-14(12)18-13/h4-6,13H,3,7-10H2,1-2H3
InChIKeyVFEHZMFMSVXYLL-UHFFFAOYSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.87
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-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-1-ol
CID 66393519
2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66393523
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
N-ethyl-2,2-dimethyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propan-1-amine
CID 66361837
2-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-ol
CID 66393326
2-[2,2-bis(bromomethyl)pentyl]-2,3-dihydro-1-benzofuran
CID 79456341
2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 115927181
2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane;propane
CID 145338242
2-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]but-3-en-1-ol
CID 102641833
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
2,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 83150962

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran (CID 79455391) is 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran is CCC(CBr)(CBr)CC1Cc2cc(C)ccc2O1.
What is the InChIKey of 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is VFEHZMFMSVXYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O/c1-3-15(9-16,10-17)8-13-7-12-6-11(2)4-5-14(12)18-13/h4-6,13H,3,7-10H2,1-2H3.
What are the key properties of 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran?
2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 376.13 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79455391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).