21956663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 4 6 6 6 7 7 7 5 5 5 5 6 7 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2 2.366 3.366 3.732 2.866 4.5981 3.732 3.732 4.2881 5.135 4.9081 4.352 3.732 3.112 -0.817 0.549 -1.183 0.183 -0.317 -0.317 1.183 -0.437 -0.8539 -0.627 0.2199 1.183 1.803 1.183 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180600000060000000000000000000000000000000000000000000000000000000000001802000000000D028000800200000000000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1,1-trichloro-2-methyl-propane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1,1-trichloro-2-methylpropane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1,1-trichloro-2-methylpropane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1,1-trichloro-2-methylpropane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1,1-tris(chloranyl)-2-methyl-propane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1,1-trichloro-2-methyl-propane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7Cl3/c1-3(2)4(5,6)7/h3H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVPSCJQGEKUHQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 159.961333 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H7Cl3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 161.45 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(Cl)(Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(Cl)(Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 159.961333 7 0 0 0 0 0 0 0 1 -1