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

• ChemBase ID: 99798
• Molecular Formular: C10H10ClF6N5
• Molecular Mass: 349.6633192
• Monoisotopic Mass: 349.05289235
• SMILES: FC(c1cc(cc(c1)NC(=N)NC(=N)N)C(F)(F)F)(F)F.Cl
• Canonical SMILES: N=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=N)N.Cl
• InChI: InChI=1S/C10H9F6N5.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18;/h1-3H,(H6,17,18,19,20,21);1H
• InChIKey: VEHPYWMGWYCGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-1-carbamimidamidomethanimidamide hydrochloride
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-1-carbamimidamidomethanimidamide hydrochloride
• Synonyms: N-[3,5-Bis(trifluoromethyl)phenyl]imidodicarbonimidic diamide hydrochloride; 1-[3,5-Bis(trifluoromethyl)phenyl]biguanide hydrochloride; 1-[3,5-Di-(trifluoromethyl)phenyl]biguanide hydrochloride; 1-[3,5-二-(三氟甲基)苯基]双胍 盐酸盐

Database IDs

• CAS Number: 36068-40-3
• MDL Number: MFCD03094450
• PubChem SID: 162086046; 24880301
• PubChem CID: 44717707

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.9106225
• LogD (pH = 7.4): -0.12582633
• Log P: 2.48176
• Molar Refractivity: 84.8538 cm^3
• Polarizability: 21.739977 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 °C (dec.)(lit.); 246(dec.)°C

Safety Information

• Storage Warning: Irritant/Hygroscopic/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: (CF3)2C6H3NHC(=NH)NHC(=NH)NH2 · HCl

DETAILS

Sigma Aldrich - 566497

Packaging
5 g in glass bottle