2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde

C16H12BrFO3 — CID 107697879

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1OCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H12BrFO3/c17-13-5-10-3-4-20-16(10)12(6-13)9-21-15-2-1-14(18)7-11(15)8-19/h1-2,5-8H,3-4,9H2
InChIKeyDAENOKGJXQEOKS-UHFFFAOYSA-N
MW351.17 g/mol
LogP3.91
Rot. Bonds4

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde

2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde (PubChem CID 107697879) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde
PubChem CID107697879
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1OCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H12BrFO3/c17-13-5-10-3-4-20-16(10)12(6-13)9-21-15-2-1-14(18)7-11(15)8-19/h1-2,5-8H,3-4,9H2
InChIKeyDAENOKGJXQEOKS-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-7-[(2-fluoro-3-methylphenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 107661972
5-bromo-7-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzofuran
CID 107691282
5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]benzaldehyde
CID 114346022
[2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorophenyl]methanamine
CID 107694893
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-fluoro-2-methylphenyl)methanamine
CID 104702272
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-fluorobenzamide
CID 104702761
2-[(2,3-difluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697829
2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697199
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
2-[4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]ethanol
CID 107709496
2-[(5-bromo-2-fluorophenyl)methoxy]-5-chlorobenzaldehyde
CID 43324795
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-fluoroindole
CID 116619794

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde (CID 107697879) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1OCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde?
The InChIKey is DAENOKGJXQEOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c17-13-5-10-3-4-20-16(10)12(6-13)9-21-15-2-1-14(18)7-11(15)8-19/h1-2,5-8H,3-4,9H2.
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde?
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde has a molecular weight of 351.17 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methoxy]-5-fluorobenzaldehyde is sourced from PubChem (CID 107697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).