65710500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 9 9 9 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 10 10 12 13 13 14 14 15 15 12 16 11 11 11 9 8 9 17 18 11 19 20 10 12 13 14 15 21 16 22 16 23 1 1 1 1 1 2 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 2 3.732 6.3301 4.9641 5.9641 2.866 4.5981 4.5981 3.732 3.732 5.4641 2.866 4.5981 2.866 4.5981 3.732 4.8101 5.2087 4.386 3.9875 5.135 2.3291 5.135 -0.433 -3.433 3.067 3.433 1.701 1.067 1.067 2.067 0.567 -0.433 2.567 -0.933 -0.933 -1.933 -1.933 -2.433 0.4844 1.1746 2.6496 1.9593 -0.623 -2.243 -2.243 8 8 8 8 8 8 10 10 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 255 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180702180060000000000000000000000000000000000300000000000000000010000001B02000000000C068098303000800000008802A05200000200002405000888010002C8082032811710802100208000088D870888808E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-4,4,4-trifluoro-butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-4,4,4-trifluoro-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-4,4,4-tris(fluoranyl)butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-4,4,4-trifluoro-butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H7Cl2F3O/c11-6-1-2-7(8(12)5-6)9(16)3-4-10(13,14)15/h1-2,5H,3-4H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DKRSCABGOYPUSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.9826047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H7Cl2F3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.06 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCC(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1Cl)Cl)C(=O)CCC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.9826047 16 0 0 0 0 0 0 0 1 -1