5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

C16H14BrFO — CID 81477363

IUPAC5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cccc(C(Br)c2ccc3c(c2)CCO3)c1F
InChIInChI=1S/C16H14BrFO/c1-10-3-2-4-13(16(10)18)15(17)12-5-6-14-11(9-12)7-8-19-14/h2-6,9,15H,7-8H2,1H3
InChIKeyMPHLMZNFVDDXNS-UHFFFAOYSA-N
MW321.19 g/mol
LogP4.55
Rot. Bonds2

About 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 81477363) has the molecular formula C16H14BrFO and a molecular weight of 321.19 g/mol. Its IUPAC name is 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID81477363
Molecular FormulaC16H14BrFO
Molecular Weight321.19 g/mol
Exact Mass320.02
IUPAC Name5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cccc(C(Br)c2ccc3c(c2)CCO3)c1F
InChIInChI=1S/C16H14BrFO/c1-10-3-2-4-13(16(10)18)15(17)12-5-6-14-11(9-12)7-8-19-14/h2-6,9,15H,7-8H2,1H3
InChIKeyMPHLMZNFVDDXNS-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 54.55
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-dihydro-1-benzofuran-5-yl-(2-fluoro-3-methylphenyl)methyl]hydrazine
CID 105333920
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885
(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 107981824
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylphenyl)methanol
CID 104542171
5-[bromo-(2-bromo-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81112440
5-[bromo-(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097281
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 65433487
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81284360
1-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62649347
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methyl]ethanamine
CID 107981919
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 81477363) is 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cccc(C(Br)c2ccc3c(c2)CCO3)c1F.
What is the InChIKey of 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is MPHLMZNFVDDXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO/c1-10-3-2-4-13(16(10)18)15(17)12-5-6-14-11(9-12)7-8-19-14/h2-6,9,15H,7-8H2,1H3.
What are the key properties of 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 321.19 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81477363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).