5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

C16H13Br2FO — CID 63442604

IUPAC5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Br)c3ccc(F)cc3Br)ccc2O1
InChIInChI=1S/C16H13Br2FO/c1-9-6-11-7-10(2-5-15(11)20-9)16(18)13-4-3-12(19)8-14(13)17/h2-5,7-9,16H,6H2,1H3
InChIKeyIOQMKRMOORANMP-UHFFFAOYSA-N
MW400.09 g/mol
LogP5.40
Rot. Bonds2

About 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 63442604) has the molecular formula C16H13Br2FO and a molecular weight of 400.09 g/mol. Its IUPAC name is 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID63442604
Molecular FormulaC16H13Br2FO
Molecular Weight400.09 g/mol
Exact Mass397.93
IUPAC Name5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Br)c3ccc(F)cc3Br)ccc2O1
InChIInChI=1S/C16H13Br2FO/c1-9-6-11-7-10(2-5-15(11)20-9)16(18)13-4-3-12(19)8-14(13)17/h2-5,7-9,16H,6H2,1H3
InChIKeyIOQMKRMOORANMP-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.09
LogP ≤ 55.40
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

5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63436582
5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 106863093
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 81289246
6-[bromo-(2-bromo-4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439529
1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43487238
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene
CID 63440057
5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63443124
5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 65100289
5-(1-bromo-2-methylpentyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 55199936

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 63442604) is 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Br)c3ccc(F)cc3Br)ccc2O1.
What is the InChIKey of 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is IOQMKRMOORANMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FO/c1-9-6-11-7-10(2-5-15(11)20-9)16(18)13-4-3-12(19)8-14(13)17/h2-5,7-9,16H,6H2,1H3.
What are the key properties of 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 400.09 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63442604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).