21334853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 18 20 20 20 21 21 21 5 6 7 16 16 16 19 37 38 11 20 27 19 21 33 11 12 22 23 19 24 14 15 16 17 18 17 25 18 26 28 29 30 31 32 34 35 36 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 8 10 19 24 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 4.5981 5.5981 3.5981 4.5981 4.5981 5.5981 3.5981 2.866 2.866 4.5981 3.732 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 3.732 2 2.866 4.8101 5.2087 3.732 3.1951 6.001 2.866 3.1951 6.001 1.69 1.4631 2.31 2.3291 2.246 2.866 3.486 5.135 5.9081 3.345 2.345 2.345 -3.655 4.345 3.345 3.345 -1.655 -3.655 -1.655 -2.155 -0.655 1.345 -0.155 -0.155 2.345 0.845 0.845 -3.155 -2.155 -4.655 -2.2376 -1.5473 -1.535 -0.465 -0.465 -1.035 1.155 1.155 -1.6181 -2.465 -2.6919 -3.345 -4.655 -5.275 -4.655 4.655 3.8819 3 8 8 8 8 8 8 11 12 12 13 13 14 15 10 14 15 17 18 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733982000000000000000000000000000000000000300000000000000000010000001F08100820000C28C19814320082C000108842215210800200002000000888818800880860328091319420002092000888071888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[2,3-bis(methylamino)-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[4-[2,3-bis(methylamino)-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [difluoro-[4-[3-keto-2,3-bis(methylamino)propyl]phenyl]methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17F2N2O4P/c1-15-10(11(17)16-2)7-8-3-5-9(6-4-8)12(13,14)21(18,19)20/h3-6,10,15H,7H2,1-2H3,(H,16,17)(H2,18,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MJNXQAKWSBLHSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.08940035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17F2N2O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.08940035 21 1 0 1 0 0 0 0 1 -1