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

C18H13Br2FO2 — CID 161252067

IUPAC(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone
SMILES[2H]c1cc([2H])c2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)F)oc2c1
InChIInChI=1S/C18H13Br2FO2/c1-9-13(19)7-11(8-14(9)20)17(22)16-12-5-3-4-6-15(12)23-18(16)10(2)21/h3-8,10H,1-2H3/i4D,5D
InChIKeyVQYOPBSAHWQOSD-KFRNQKGQSA-N
MW442.12 g/mol
LogP6.53
Rot. Bonds3

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

(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone (PubChem CID 161252067) has the molecular formula C18H13Br2FO2 and a molecular weight of 442.12 g/mol. Its IUPAC name is (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone
PubChem CID161252067
Molecular FormulaC18H13Br2FO2
Molecular Weight442.12 g/mol
Exact Mass439.94
IUPAC Name(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone
SMILES[2H]c1cc([2H])c2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)F)oc2c1
InChIInChI=1S/C18H13Br2FO2/c1-9-13(19)7-11(8-14(9)20)17(22)16-12-5-3-4-6-15(12)23-18(16)10(2)21/h3-8,10H,1-2H3/i4D,5D
InChIKeyVQYOPBSAHWQOSD-KFRNQKGQSA-N
XLogP6.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.12
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone (CID 161252067) is (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone is [2H]c1cc([2H])c2c(C(=O)c3cc(Br)c(C)c(Br)c3)c(C(C)F)oc2c1.
What is the InChIKey of (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is VQYOPBSAHWQOSD-KFRNQKGQSA-N. The full InChI is InChI=1S/C18H13Br2FO2/c1-9-13(19)7-11(8-14(9)20)17(22)16-12-5-3-4-6-15(12)23-18(16)10(2)21/h3-8,10H,1-2H3/i4D,5D.
What are the key properties of (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone?
(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 442.12 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 161252067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).