[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone

C18H12Br2F2O2 — CID 158516806

IUPAC[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone
SMILES[2H]c1ccc2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)(F)F)oc2c1
InChIInChI=1S/C18H12Br2F2O2/c1-9-12(19)7-10(8-13(9)20)16(23)15-11-5-3-4-6-14(11)24-17(15)18(2,21)22/h3-8H,1-2H3/i4D
InChIKeyZQVYRPHRIWWLFY-QYKNYGDISA-N
MW459.10 g/mol
LogP6.61
Rot. Bonds3

About [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone

[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone (PubChem CID 158516806) has the molecular formula C18H12Br2F2O2 and a molecular weight of 459.10 g/mol. Its IUPAC name is [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone.

Molecular Properties

Compound Name[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone
PubChem CID158516806
Molecular FormulaC18H12Br2F2O2
Molecular Weight459.10 g/mol
Exact Mass456.92
IUPAC Name[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone
SMILES[2H]c1ccc2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)(F)F)oc2c1
InChIInChI=1S/C18H12Br2F2O2/c1-9-12(19)7-10(8-13(9)20)16(23)15-11-5-3-4-6-14(11)24-17(15)18(2,21)22/h3-8H,1-2H3/i4D
InChIKeyZQVYRPHRIWWLFY-QYKNYGDISA-N
XLogP6.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.10
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone?
The IUPAC name of [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone (CID 158516806) is [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone.
What is the SMILES notation for [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone?
The canonical SMILES for [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone is [2H]c1ccc2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)(F)F)oc2c1.
What is the InChIKey of [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone?
The InChIKey is ZQVYRPHRIWWLFY-QYKNYGDISA-N. The full InChI is InChI=1S/C18H12Br2F2O2/c1-9-12(19)7-10(8-13(9)20)16(23)15-11-5-3-4-6-14(11)24-17(15)18(2,21)22/h3-8H,1-2H3/i4D.
What are the key properties of [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone?
[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone has a molecular weight of 459.10 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone is sourced from PubChem (CID 158516806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).