66645590 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 17 9 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 16 13 17 11 6 10 20 7 11 12 7 8 9 18 19 23 24 25 26 27 28 11 21 22 13 14 15 16 29 17 30 17 31 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 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 2 3.732 2 3.732 3.732 4.5981 4.5981 5.0981 5.5981 2.866 2.866 3.732 2.866 4.5981 2.866 4.5981 3.732 4.8101 5.2087 3.732 2.654 2.2554 5.635 5.4081 4.5611 5.5981 6.2181 5.5981 5.135 2.3291 5.135 -0.31 -3.31 0.69 2.69 0.69 2.19 1.19 3.056 2.19 2.19 1.19 -0.31 -0.81 -0.81 -1.81 -1.81 -2.31 0.6074 1.2977 3.31 2.7726 2.0823 2.746 3.593 3.366 1.57 2.19 2.81 -0.5 -2.12 -2.12 8 8 8 8 8 8 12 12 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 311 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07321000400000000000000000000000000000000003C4000000000000000010000001F02100000000C8AC1902C32C083C00000880025525000820000210700088880886688086022C193B1D42008609600C8C8071000000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-4-fluoro-phenyl)-5,5-dimethyl-piperazin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-4-fluorophenyl)-5,5-dimethyl-2-piperazinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-4-fluorophenyl)-5,5-dimethylpiperazin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-4-fluorophenyl)-5,5-dimethylpiperazin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloranyl-4-fluoranyl-phenyl)-5,5-dimethyl-piperazin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-4-fluoro-phenyl)-5,5-dimethyl-piperazin-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14ClFN2O/c1-12(2)7-16(11(17)6-15-12)10-4-3-8(14)5-9(10)13/h3-5,15H,6-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FXVVACVJWKFQIR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.0778689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14ClFN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.70 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1)C2=C(C=C(C=C2)F)Cl)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CN(C(=O)CN1)C2=C(C=C(C=C2)F)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 32.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.0778689 17 0 0 0 0 0 0 0 1 -1