2-(1-bromo-3,3-dimethylbutyl)dibenzofuran

C18H19BrO — CID 63437674

IUPAC2-(1-bromo-3,3-dimethylbutyl)dibenzofuran
SMILESCC(C)(C)CC(Br)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C18H19BrO/c1-18(2,3)11-15(19)12-8-9-17-14(10-12)13-6-4-5-7-16(13)20-17/h4-10,15H,11H2,1-3H3
InChIKeyLNPDKGGXLHMINS-UHFFFAOYSA-N
MW331.25 g/mol
LogP6.46
Rot. Bonds2

About 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran

2-(1-bromo-3,3-dimethylbutyl)dibenzofuran (PubChem CID 63437674) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran.

Molecular Properties

Compound Name2-(1-bromo-3,3-dimethylbutyl)dibenzofuran
PubChem CID63437674
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name2-(1-bromo-3,3-dimethylbutyl)dibenzofuran
SMILESCC(C)(C)CC(Br)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C18H19BrO/c1-18(2,3)11-15(19)12-8-9-17-14(10-12)13-6-4-5-7-16(13)20-17/h4-10,15H,11H2,1-3H3
InChIKeyLNPDKGGXLHMINS-UHFFFAOYSA-N
XLogP6.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 56.46
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-(2,2,5,5-tetramethylhexan-3-yl)dibenzofuran
CID 143903536
1-dibenzofuran-2-ylethanamine;hydrochloride
CID 13012128
(1S)-1-dibenzofuran-2-ylethanol
CID 82758937
2-[(1S)-1-chloroethyl]dibenzofuran
CID 129370090
1-dibenzofuran-2-yl-3-methylbutan-1-amine
CID 43100935
3-(1-bromopentyl)dibenzofuran
CID 114238751
N-(1-dibenzofuran-2-ylethyl)hydroxylamine
CID 14234879
(S)-N-[(1R)-1-dibenzofuran-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 176891324
1-dibenzofuran-2-ylhexan-1-ol
CID 63426377
2-dibenzofuran-2-yl-N-methylpropanamide
CID 163614988
1-dibenzofuran-2-ylheptan-1-ol
CID 114753371
1-dibenzofuran-2-yl-2-methylpentan-1-ol
CID 63426339

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran?
The IUPAC name of 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran (CID 63437674) is 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran.
What is the SMILES notation for 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran?
The canonical SMILES for 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran is CC(C)(C)CC(Br)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran?
The InChIKey is LNPDKGGXLHMINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-18(2,3)11-15(19)12-8-9-17-14(10-12)13-6-4-5-7-16(13)20-17/h4-10,15H,11H2,1-3H3.
What are the key properties of 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran?
2-(1-bromo-3,3-dimethylbutyl)dibenzofuran has a molecular weight of 331.25 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3,3-dimethylbutyl)dibenzofuran is sourced from PubChem (CID 63437674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).