methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate

C14H12BrF3N2O5 — CID 87886321

IUPACmethyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate
SMILESC/C=C/CN(C(=O)C(F)(F)F)c1c(Br)cc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrF3N2O5/c1-3-4-5-19(13(22)14(16,17)18)11-9(15)6-8(12(21)25-2)7-10(11)20(23)24/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyKWHVUTMCFKZCDJ-ONEGZZNKSA-N
MW425.16 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate

methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate (PubChem CID 87886321) has the molecular formula C14H12BrF3N2O5 and a molecular weight of 425.16 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate
PubChem CID87886321
Molecular FormulaC14H12BrF3N2O5
Molecular Weight425.16 g/mol
Exact Mass423.99
IUPAC Namemethyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate
SMILESC/C=C/CN(C(=O)C(F)(F)F)c1c(Br)cc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrF3N2O5/c1-3-4-5-19(13(22)14(16,17)18)11-9(15)6-8(12(21)25-2)7-10(11)20(23)24/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyKWHVUTMCFKZCDJ-ONEGZZNKSA-N
XLogP3.62
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.16
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
CID 86637965
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 156754849
methyl 3-nitro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169456086
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
CID 142430862
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 3-amino-4-tert-butyl-5-nitrobenzoate
CID 4152950

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate?
The IUPAC name of methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate (CID 87886321) is methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate?
The canonical SMILES for methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate is C/C=C/CN(C(=O)C(F)(F)F)c1c(Br)cc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate?
The InChIKey is KWHVUTMCFKZCDJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H12BrF3N2O5/c1-3-4-5-19(13(22)14(16,17)18)11-9(15)6-8(12(21)25-2)7-10(11)20(23)24/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate?
methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate has a molecular weight of 425.16 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate is sourced from PubChem (CID 87886321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).