2831389 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 35 17 17 17 8 8 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 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 13 13 13 9 14 10 9 10 22 10 11 12 20 13 21 23 24 25 26 27 28 15 16 17 29 18 30 19 31 19 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 5 7 13 21 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 2.866 5.4641 5.0981 4.0981 2.866 5.4641 3.732 4.5981 3.732 4.5981 5.4641 3.732 4.5981 2.866 2 3.732 2 3.732 2.866 4.5981 4.4682 3.1951 5.7741 6.001 5.1541 4.042 3.1951 3.422 1.4631 4.269 1.4631 4.269 -3.75 -0.25 1.116 -0.616 0.25 1.75 1.75 3.25 0.75 2.25 3.75 3.75 0.25 -0.75 -1.25 -1.25 -2.25 -2.25 -2.75 3.87 1.175 2.06 3.2131 4.06 4.2869 4.2869 4.06 3.2131 -0.94 -0.94 -2.56 -2.56 3 8 8 8 8 8 8 9 14 14 15 16 17 18 21 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 302 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000061000000000000000000000000000000000300000000000000000010000001E0250000001AD06E19086320682C004008800215210000208002020040888810E09A90C262284311ACE3820A4D61188AA178040000000100000000000000020000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[1-(4-bromophenoxy)-2,2,2-trichloro-ethyl]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]-2-methylpropanamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[1-(4-bromophenoxy)-2,2,2-trichloroethyl]-2-methylpropanamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[1-(4-bromanylphenoxy)-2,2,2-tris(chloranyl)ethyl]-2-methyl-propanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[1-(4-bromophenoxy)-2,2,2-trichloro-ethyl]-2-methyl-propionamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H13BrCl3NO2/c1-7(2)10(18)17-11(12(14,15)16)19-9-5-3-8(13)4-6-9/h3-7,11H,1-2H3,(H,17,18) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XLIGTRWYHHYJSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 386.919524 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H13BrCl3NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 389.50012 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(=O)NC(C(Cl)(Cl)Cl)OC1=CC=C(C=C1)Br SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(=O)NC(C(Cl)(Cl)Cl)OC1=CC=C(C=C1)Br Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 38.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 386.919524 19 1 0 1 0 0 0 0 1 2