3-bromanyl-4-fluoranyl-benzoic acid; methyl 3-bromanyl-4-(cyclohexylamino)benzoate

Systemtic Name: 3-bromanyl-4-fluoranyl-benzoic acid; methyl 3-bromanyl-4-(cyclohexylamino)benzoate Openeye Name: 3-bromo-4-fluoro-benzoic acid; methyl 3-bromo-4-(cyclohexylamino)benzoate CAS Name: 3-bromo-4-(cyclohexylamino)benzoic acid methyl ester; 3-bromo-4-fluorobenzoic acid IUPAC Name: 3-bromo-4-fluorobenzoic acid; methyl 3-bromo-4-(cyclohexylamino)benzoate Traditional Name: 3-bromo-4-(cyclohexylamino)benzoic acid methyl ester; 3-bromo-4-fluoro-benzoic acid Formula: C21H22Br2FNO4 MolecularWeight: 531.210083

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)NC2CCCCC2)Br.C1=CC(=C(C=C1C(=O)O)Br)F

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)NC2CCCCC2)Br.C1=CC(=C(C=C1C(=O)O)Br)F

InChI

InChI=1S/C14H18BrNO2.C7H4BrFO2/c1-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-2-4-6-11;8-5-3-4(7(10)11)1-2-6(5)9/h7-9,11,16H,2-6H2,1H3;1-3H,(H,10,11)