methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate

C17H15BrF3N3O3 — CID 135267746

IUPACmethyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3N3O3/c1-26-16(25)13-7-4-11(18)8-14(13)24(23)15(9-22)10-2-5-12(6-3-10)27-17(19,20)21/h2-9H,22-23H2,1H3/b15-9-
InChIKeyOLAJNCOVATWKTB-DHDCSXOGSA-N
MW446.22 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate

methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate (PubChem CID 135267746) has the molecular formula C17H15BrF3N3O3 and a molecular weight of 446.22 g/mol. Its IUPAC name is methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate
PubChem CID135267746
Molecular FormulaC17H15BrF3N3O3
Molecular Weight446.22 g/mol
Exact Mass445.02
IUPAC Namemethyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate
SMILESCOC(=O)c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H15BrF3N3O3/c1-26-16(25)13-7-4-11(18)8-14(13)24(23)15(9-22)10-2-5-12(6-3-10)27-17(19,20)21/h2-9H,22-23H2,1H3/b15-9-
InChIKeyOLAJNCOVATWKTB-DHDCSXOGSA-N
XLogP3.77
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-2,2-difluoro-3,5-dioxopentanoate
CID 144720980
2-[5-[2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromophenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetic acid
CID 144721010
methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
CID 90461058
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
N-(5-bromo-2-methoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 55905383
2-amino-4-bromo-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 90317223
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
CID 3327214
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
methyl 2-methyl-5-[[4-(trifluoromethoxy)benzoyl]oxymethyl]furan-3-carboxylate
CID 2097734
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate?
The IUPAC name of methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate (CID 135267746) is methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate.
What is the SMILES notation for methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate?
The canonical SMILES for methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate is COC(=O)c1ccc(Br)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate?
The InChIKey is OLAJNCOVATWKTB-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H15BrF3N3O3/c1-26-16(25)13-7-4-11(18)8-14(13)24(23)15(9-22)10-2-5-12(6-3-10)27-17(19,20)21/h2-9H,22-23H2,1H3/b15-9-.
What are the key properties of methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate?
methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate has a molecular weight of 446.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-bromobenzoate is sourced from PubChem (CID 135267746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).