1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate

C21H21Br2F4IO4 — CID 157334480

IUPAC1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate
SMILESBrc1ccc(I)cc1.CCOC(=O)C(C)(F)F.CCOC(=O)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF2O2.C6H4BrI.C5H8F2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7;7-5-1-3-6(8)4-2-5;1-3-9-4(8)5(2,6)7/h3-6H,2H2,1H3;1-4H;3H2,1-2H3
InChIKeyBFRFZGKKNSWLKZ-UHFFFAOYSA-N
MW700.10 g/mol
LogP7.36
Rot. Bonds5

About 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate

1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate (PubChem CID 157334480) has the molecular formula C21H21Br2F4IO4 and a molecular weight of 700.10 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate
PubChem CID157334480
Molecular FormulaC21H21Br2F4IO4
Molecular Weight700.10 g/mol
Exact Mass697.88
IUPAC Name1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate
SMILESBrc1ccc(I)cc1.CCOC(=O)C(C)(F)F.CCOC(=O)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF2O2.C6H4BrI.C5H8F2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7;7-5-1-3-6(8)4-2-5;1-3-9-4(8)5(2,6)7/h3-6H,2H2,1H3;1-4H;3H2,1-2H3
InChIKeyBFRFZGKKNSWLKZ-UHFFFAOYSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.10
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate?
The IUPAC name of 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate (CID 157334480) is 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate?
The canonical SMILES for 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate is Brc1ccc(I)cc1.CCOC(=O)C(C)(F)F.CCOC(=O)C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate?
The InChIKey is BFRFZGKKNSWLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2.C6H4BrI.C5H8F2O2/c1-2-15-9(14)10(12,13)7-3-5-8(11)6-4-7;7-5-1-3-6(8)4-2-5;1-3-9-4(8)5(2,6)7/h3-6H,2H2,1H3;1-4H;3H2,1-2H3.
What are the key properties of 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate?
1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate has a molecular weight of 700.10 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate;ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 157334480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).