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

C17H16BrClO — CID 106863093

IUPAC5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Br)c2ccc3c(c2)CC(C)O3)c(Cl)c1
InChIInChI=1S/C17H16BrClO/c1-10-3-5-14(15(19)7-10)17(18)12-4-6-16-13(9-12)8-11(2)20-16/h3-7,9,11,17H,8H2,1-2H3
InChIKeyPHKYDRQVUFVMOL-UHFFFAOYSA-N
MW351.67 g/mol
LogP5.46
Rot. Bonds2

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

5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 106863093) has the molecular formula C17H16BrClO and a molecular weight of 351.67 g/mol. Its IUPAC name is 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID106863093
Molecular FormulaC17H16BrClO
Molecular Weight351.67 g/mol
Exact Mass350.01
IUPAC Name5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Br)c2ccc3c(c2)CC(C)O3)c(Cl)c1
InChIInChI=1S/C17H16BrClO/c1-10-3-5-14(15(19)7-10)17(18)12-4-6-16-13(9-12)8-11(2)20-16/h3-7,9,11,17H,8H2,1-2H3
InChIKeyPHKYDRQVUFVMOL-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.67
LogP ≤ 55.46
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

5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63442604
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
(2,4-dichlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61081247
2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane;propane
CID 145338242
cyclopropane;2,5-dimethyl-2,3-dihydro-1-benzofuran;ethane
CID 145338226
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 81289246
(5-bromo-2-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 65308282
1-(2-chloro-4-fluorophenyl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43487238
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999
(2-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 61082038

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 106863093) is 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is Cc1ccc(C(Br)c2ccc3c(c2)CC(C)O3)c(Cl)c1.
What is the InChIKey of 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is PHKYDRQVUFVMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO/c1-10-3-5-14(15(19)7-10)17(18)12-4-6-16-13(9-12)8-11(2)20-16/h3-7,9,11,17H,8H2,1-2H3.
What are the key properties of 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 351.67 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 106863093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).