ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate

C8H6BrF2NO4S — CID 165451566

IUPACethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C8H6BrF2NO4S/c1-2-16-7(13)8(10,11)5-3-4(12(14)15)6(9)17-5/h3H,2H2,1H3
InChIKeySSEHZWGBAGAGEN-UHFFFAOYSA-N
MW330.11 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate

ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate (PubChem CID 165451566) has the molecular formula C8H6BrF2NO4S and a molecular weight of 330.11 g/mol. Its IUPAC name is ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
PubChem CID165451566
Molecular FormulaC8H6BrF2NO4S
Molecular Weight330.11 g/mol
Exact Mass328.92
IUPAC Nameethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc([N+](=O)[O-])c(Br)s1
InChIInChI=1S/C8H6BrF2NO4S/c1-2-16-7(13)8(10,11)5-3-4(12(14)15)6(9)17-5/h3H,2H2,1H3
InChIKeySSEHZWGBAGAGEN-UHFFFAOYSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
CID 103483106
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone
CID 130981635
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 2-(5-bromo-4-fluoro-2-nitrophenyl)-2-cyanopropanoate
CID 116739939
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949
ethyl 2,2-difluoro-2-(4-methoxy-3-nitrophenoxy)acetate
CID 103201519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate (CID 165451566) is ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc([N+](=O)[O-])c(Br)s1.
What is the InChIKey of ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate?
The InChIKey is SSEHZWGBAGAGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO4S/c1-2-16-7(13)8(10,11)5-3-4(12(14)15)6(9)17-5/h3H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate?
ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate has a molecular weight of 330.11 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-4-nitrothiophen-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 165451566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).