(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone

C16H12BrFO2 — CID 63491672

IUPAC(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCC1Cc2cc(C(=O)c3ccc(Br)c(F)c3)ccc2O1
InChIInChI=1S/C16H12BrFO2/c1-9-6-12-7-10(3-5-15(12)20-9)16(19)11-2-4-13(17)14(18)8-11/h2-5,7-9H,6H2,1H3
InChIKeyQREDWPMUXJTJJJ-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.14
Rot. Bonds2

About (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone

(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 63491672) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
PubChem CID63491672
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCC1Cc2cc(C(=O)c3ccc(Br)c(F)c3)ccc2O1
InChIInChI=1S/C16H12BrFO2/c1-9-6-12-7-10(3-5-15(12)20-9)16(19)11-2-4-13(17)14(18)8-11/h2-5,7-9H,6H2,1H3
InChIKeyQREDWPMUXJTJJJ-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trifluorophenyl)methanone
CID 65101051
(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81471610
(2,4-difluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297091
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
(3-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297105
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079
(5-bromo-4-methylthiophen-2-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 79981125
(3-methoxyphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297098
(2-amino-5-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 65454365
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(3-methylfuran-2-yl)methanone
CID 43463835
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone (CID 63491672) is (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone is CC1Cc2cc(C(=O)c3ccc(Br)c(F)c3)ccc2O1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
The InChIKey is QREDWPMUXJTJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c1-9-6-12-7-10(3-5-15(12)20-9)16(19)11-2-4-13(17)14(18)8-11/h2-5,7-9H,6H2,1H3.
What are the key properties of (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone?
(4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 335.17 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 63491672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).