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

C16H13BrClFO — CID 81050831

IUPAC3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Br)C2COc3ccccc32)c(Cl)cc1F
InChIInChI=1S/C16H13BrClFO/c1-9-6-11(13(18)7-14(9)19)16(17)12-8-20-15-5-3-2-4-10(12)15/h2-7,12,16H,8H2,1H3
InChIKeyQOPCNSNHAICSFY-UHFFFAOYSA-N
MW355.63 g/mol
LogP5.40
Rot. Bonds2

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

3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 81050831) has the molecular formula C16H13BrClFO and a molecular weight of 355.63 g/mol. Its IUPAC name is 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID81050831
Molecular FormulaC16H13BrClFO
Molecular Weight355.63 g/mol
Exact Mass353.98
IUPAC Name3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Br)C2COc3ccccc32)c(Cl)cc1F
InChIInChI=1S/C16H13BrClFO/c1-9-6-11(13(18)7-14(9)19)16(17)12-8-20-15-5-3-2-4-10(12)15/h2-7,12,16H,8H2,1H3
InChIKeyQOPCNSNHAICSFY-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 ≤ 500355.63
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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Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 81050831) is 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(C(Br)C2COc3ccccc32)c(Cl)cc1F.
What is the InChIKey of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is QOPCNSNHAICSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO/c1-9-6-11(13(18)7-14(9)19)16(17)12-8-20-15-5-3-2-4-10(12)15/h2-7,12,16H,8H2,1H3.
What are the key properties of 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 355.63 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 3-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81050831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).