ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate

C10H7BrF3NO4 — CID 135079157

IUPACethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C10H7BrF3NO4/c1-2-19-9(16)6-3-5(10(12,13)14)4-7(8(6)11)15(17)18/h3-4H,2H2,1H3
InChIKeyYTLBBKXPPIZCQF-UHFFFAOYSA-N
MW342.07 g/mol
LogP3.55
Rot. Bonds3

About ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate

ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate (PubChem CID 135079157) has the molecular formula C10H7BrF3NO4 and a molecular weight of 342.07 g/mol. Its IUPAC name is ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
PubChem CID135079157
Molecular FormulaC10H7BrF3NO4
Molecular Weight342.07 g/mol
Exact Mass340.95
IUPAC Nameethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C10H7BrF3NO4/c1-2-19-9(16)6-3-5(10(12,13)14)4-7(8(6)11)15(17)18/h3-4H,2H2,1H3
InChIKeyYTLBBKXPPIZCQF-UHFFFAOYSA-N
XLogP3.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 5-bromo-2-methyl-4-nitrobenzoate
CID 134633548
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 5-bromo-4-hydroxy-3-nitro-2-(trifluoromethyl)benzoate
CID 142396704
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 19737188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate (CID 135079157) is ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Br.
What is the InChIKey of ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate?
The InChIKey is YTLBBKXPPIZCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO4/c1-2-19-9(16)6-3-5(10(12,13)14)4-7(8(6)11)15(17)18/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate?
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate has a molecular weight of 342.07 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 135079157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).