N-amino-1-3-[3,5-bis(trifluoromethyl)phenyl]carbamimidamidomethanimidamide hydrochloride

• ChemBase ID: 96038
• Molecular Formular: C10H11ClF6N6
• Molecular Mass: 364.6779592
• Monoisotopic Mass: 364.06379138
• SMILES: N(C(=N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=N)NN.Cl
• Canonical SMILES: NNC(=N)NC(=N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C10H10F6N6.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-7(17)21-8(18)22-19;/h1-3H,19H2,(H5,17,18,20,21,22);1H
• InChIKey: FELVUEIEYFMGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-amino-1-3-[3,5-bis(trifluoromethyl)phenyl]carbamimidamidomethanimidamide hydrochloride
• IUPAC Traditional name: N-amino-1-3-[3,5-bis(trifluoromethyl)phenyl]carbamimidamidomethanimidamide hydrochloride
• Synonyms: N-[3,5-di(trifluoromethyl)phenyl]-N'-hydrazino(imino)methylguanidine hydrochloride

Database IDs

• MDL Number: MFCD00208550
• PubChem SID: 162082687
• PubChem CID: 9582307

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -1.8569902
• LogD (pH = 7.4): 0.15887102
• Log P: 2.2501178
• Molar Refractivity: 99.8307 cm^3
• Polarizability: 23.153757 Å^3
• Polar Surface Area: 109.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false