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

C20H18Br3F4IO4 — CID 161484609

IUPAC1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
SMILESBrc1ccc(I)cc1.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF2O2.C6H4BrI.C4H5BrF2O2/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;1-2-9-3(8)4(5,6)7/h3-6H,2H2,1H3;1-4H;2H2,1H3
InChIKeyWEUSRGBMACVAAZ-UHFFFAOYSA-N
MW764.97 g/mol
LogP7.69
Rot. Bonds5

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

1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate (PubChem CID 161484609) has the molecular formula C20H18Br3F4IO4 and a molecular weight of 764.97 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
PubChem CID161484609
Molecular FormulaC20H18Br3F4IO4
Molecular Weight764.97 g/mol
Exact Mass761.77
IUPAC Name1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
SMILESBrc1ccc(I)cc1.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrF2O2.C6H4BrI.C4H5BrF2O2/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;1-2-9-3(8)4(5,6)7/h3-6H,2H2,1H3;1-4H;2H2,1H3
InChIKeyWEUSRGBMACVAAZ-UHFFFAOYSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 46220010
Ethyl 2-bromo-(4-bromophenyl)acetate
CID 12754876
Methyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 72218218
Ethyl 2-(4-bromo-3-fluorophenyl)acetate
CID 71757032
Ethyl 2-(4-bromophenyl)-2-fluoroacetate
CID 105514100
Ethyl 2-(3-bromophenyl)-2,2-difluoroacetate
CID 53419381
Sebacic acid, di(4-bromo-2,6-difluorobenzyl) ester
CID 91729085
2,2,2-trifluoroethyl (S)-2-(4-bromophenyl)-6-methylheptanoate
CID 133082103
2,2,2-trifluoroethyl (S)-2-(4-bromophenyl)-3,3-dimethylhexanoate
CID 133082126
2,2,2-trifluoroethyl (2S,3R)-2-(4-bromophenyl)-3,5-dimethylhexanoate
CID 133082128
Ethyl 2-(4-bromophenyl)-3,3,3-trifluoropropanoate
CID 135070513
trans-ethyl (1S,2R)-1-(4-bromophenyl)-2-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 138980845

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate?
The IUPAC name of 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate (CID 161484609) is 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate.
What is the SMILES notation for 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate?
The canonical SMILES for 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate is Brc1ccc(I)cc1.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate?
The InChIKey is WEUSRGBMACVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2.C6H4BrI.C4H5BrF2O2/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;1-2-9-3(8)4(5,6)7/h3-6H,2H2,1H3;1-4H;2H2,1H3.
What are the key properties of 1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate?
1-bromo-4-iodobenzene;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate has a molecular weight of 764.97 g/mol, XLogP of 7.69, 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-bromo-2,2-difluoroacetate;ethyl 2-(4-bromophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 161484609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).