69654 1 2 3 4 5 6 7 8 9 10 9 9 9 9 9 9 6 6 6 6 1 2 3 4 5 6 7 8 9 7 7 7 8 8 8 9 10 10 1 1 1 1 1 1 1 1 3 1 5 255 1 2 3 4 5 6 7 8 9 10 2 2.366 3.366 6.3301 5.9641 4.9641 2.866 5.4641 3.732 4.5981 -1.25 0.116 -1.616 1.25 -0.116 1.616 -0.75 0.75 -0.25 0.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371006001C00000000000000000000000000000000000000000000000000000000000000009000000000008000000100000000000004010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,4,4,4-hexafluorobut-2-yne IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,4,4,4-hexafluoro-2-butyne IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,4,4,4-hexafluorobut-2-yne IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,4,4,4-hexafluorobut-2-yne IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,4,4,4-hexakis(fluoranyl)but-2-yne IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,1,1,4,4,4-hexafluorobut-2-yne InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBCLXFIDEDJGCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.99041897 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4F6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 162.03 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(#CC(F)(F)F)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(#CC(F)(F)F)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.99041897 10 0 0 0 0 0 0 0 1 -1