21337671 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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 14 19 7 12 20 21 22 8 9 10 11 13 14 15 23 24 25 12 20 18 26 27 28 16 17 29 19 30 19 31 21 22 1 1 1 1 3 3 3 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 7 3 8 9 10 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 2 3.732 3.423 6.9432 2.5 5.9641 3.732 4.732 3.732 2.781 5.0411 4.232 5.3198 2.866 4.5981 2.866 4.5981 4.232 3.732 5.9921 3.366 5.0981 2.5894 2.1913 2.9726 4.8182 5.6843 5.8214 5.135 2.3291 5.135 -0.7694 -3.7694 1.1816 1.7997 3.7694 3.7694 0.2306 0.2306 -0.7694 -0.0784 1.1816 1.7694 -0.5784 -1.2694 -1.2694 -2.2694 -2.2694 2.7694 -2.7694 1.4906 3.2694 3.2694 0.5112 -0.27 -0.6681 -0.9429 -1.08 -0.214 -0.9594 -2.5794 -2.5794 3 8 8 8 8 8 8 7 9 9 14 15 16 17 10 14 15 16 17 19 19 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 693 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B2180000000000000000000000000000100000000300000000000000000010000001F00000000000C4481980832008000040090062042000022080020200008880000088808A62280311882300024C00108A80780C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethyl-2-furylidene]propanedinitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethyl-2-furanylidene]propanedinitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-[2,4-bis(fluoranyl)phenyl]-3-cyano-4,5-dimethyl-furan-2-ylidene]propanedinitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-5-(2,4-difluorophenyl)-4,5-dimethyl-2-furylidene]malononitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H9F2N3O/c1-9-12(8-21)15(10(6-19)7-20)22-16(9,2)13-4-3-11(17)5-14(13)18/h3-5H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UHMIWSTYMDDUHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.07136824 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H9F2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C=C(C=C2)F)F)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C=C(C=C2)F)F)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.07136824 22 1 0 1 0 0 0 0 1 -1