6407 1 2 3 4 5 6 7 17 17 17 8 6 6 1 1 2 3 4 5 6 5 5 5 6 6 7 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 2 2.366 3.366 4.5981 2.866 3.732 3.732 -0.627 0.739 -0.993 -0.127 -0.127 0.373 0.993 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.3 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100402000060000000000000000000000000000000000000000000000000000000000001A02000000000002A080820000000000000800081080000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-tris(chloranyl)ethanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trichloroacetaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFFLGKNGCAIQMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 145.909298 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2HCl3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 147.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)C(Cl)(Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)C(Cl)(Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 145.909298 6 0 0 0 0 0 0 0 1 -1