3,5-bis(trifluoromethyl)benzaldehyde; 4-methylbenzoic acid; 2-phenylethanamine

Systemtic Name: 3,5-bis(trifluoromethyl)benzaldehyde; 4-methylbenzoic acid; 2-phenylethanamine Openeye Name: 3,5-bis(trifluoromethyl)benzaldehyde; 4-methylbenzoic acid; 2-phenylethanamine CAS Name: 3,5-bis(trifluoromethyl)benzaldehyde; 4-methylbenzoic acid; 2-phenylethanamine IUPAC Name: 3,5-bis(trifluoromethyl)benzaldehyde; 4-methylbenzoic acid; 2-phenylethanamine Traditional Name: 3,5-bis(trifluoromethyl)benzaldehyde; phenethylamine; p-toluic acid Formula: C25H23F6NO3 MolecularWeight: 499.445439

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)CCN.C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)CCN.C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C=O

InChI

InChI=1S/C9H4F6O.C8H11N.C8H8O2/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15;9-7-6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)8(9)10/h1-4H;1-5H,6-7,9H2;2-5H,1H3,(H,9,10)