63257249 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 9 8 7 7 6 6 6 6 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 20 19 9 9 12 27 13 36 37 6 7 21 22 8 23 24 9 25 26 10 11 14 28 15 29 13 16 18 17 30 17 31 19 32 33 20 34 20 35 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 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 32 33 34 35 36 37 6.001 6.001 4.269 2.5369 6.001 6.001 5.135 6.8671 5.135 7.7331 6.8671 4.269 3.403 8.5991 7.7331 5.135 8.5991 3.403 5.135 4.269 6.2131 6.6116 5.789 5.3905 4.923 4.5244 3.732 7.7331 6.3301 9.136 7.7331 5.672 9.136 2.866 4.269 2 2.5369 -4 -1 -1 -2 1 2 0.5 2.5 -0.5 2 3.5 -2 -2.5 2.5 4 -2.5 3.5 -3.5 -3.5 -4 0.4174 1.1077 2.5826 1.8923 1.0826 0.3923 -0.69 1.38 3.81 2.19 4.62 -2.19 3.81 -3.81 -4.62 -2.31 -1.38 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 12 12 13 14 15 16 18 19 10 11 14 15 13 16 18 17 17 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 305 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B2100000000000000000000000000000000000000306000000000000000014000001F00100000000C0881980830C082C00000880225525000820000210200088801007488086032C09191942008609400C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-amino-5-fluoro-phenyl)-4-phenyl-butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-amino-5-fluorophenyl)-4-phenylbutanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-amino-5-fluorophenyl)-4-phenylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-amino-5-fluorophenyl)-4-phenylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-azanyl-5-fluoranyl-phenyl)-4-phenyl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-amino-5-fluoro-phenyl)-4-phenyl-butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H17FN2O/c17-13-9-10-14(18)15(11-13)19-16(20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8,18H2,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PWBIPKXTLBQHCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.13249133 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H17FN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCCC(=O)NC2=C(C=CC(=C2)F)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCCC(=O)NC2=C(C=CC(=C2)F)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.13249133 20 0 0 0 0 0 0 0 1 -1