2,4-bis(dimethylamino)-1,3-bis[3-(trifluoromethyl)phenyl]-1,3,2$l^{5},4$l^{5}-diazadiphosphetidine-2,4-dione

• ChemBase ID: 95528
• Molecular Formular: C18H20F6N4O2P2
• Molecular Mass: 500.3149412
• Monoisotopic Mass: 500.09656848
• SMILES: P1(=O)(N(c2cc(ccc2)C(F)(F)F)P(=O)(N1c1cc(ccc1)C(F)(F)F)N(C)C)N(C)C
• Canonical SMILES: CN(P1(=O)N(c2cccc(c2)C(F)(F)F)P(=O)(N1c1cccc(c1)C(F)(F)F)N(C)C)C
• InChI: InChI=1S/C18H20F6N4O2P2/c1-25(2)31(29)27(15-9-5-7-13(11-15)17(19,20)21)32(30,26(3)4)28(31)16-10-6-8-14(12-16)18(22,23)24/h5-12H,1-4H3
• InChIKey: SQESCRCZXMYSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(dimethylamino)-1,3-bis[3-(trifluoromethyl)phenyl]-1,3,2$l^{5},4$l^{5}-diazadiphosphetidine-2,4-dione
• IUPAC Traditional name: 2,4-bis(dimethylamino)-1,3-bis[3-(trifluoromethyl)phenyl]-1,3,2$l^{5},4$l^{5}-diazadiphosphetidine-2,4-dione
• Synonyms: 2,4-bis(dimethylamino)-1,3-bis[3-(trifluoromethyl)phenyl]-1,3,2lambda~5~,4lambda~5~-diazadiphosphetane-2,4-dione

Database IDs

• MDL Number: MFCD00118323
• PubChem SID: 162082177
• PubChem CID: 2779918

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9619963
• LogD (pH = 7.4): 2.9620001
• Log P: 2.9620001
• Molar Refractivity: 109.599 cm^3
• Polarizability: 40.941624 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false