19038272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 9 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1 1 1 1 3 1 2 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.4641 2 3.732 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 5.135 2.3291 4.269 1.345 1.345 2.345 -2.655 1.345 -0.655 0.845 0.845 -0.155 -0.155 -1.655 -0.465 -0.465 2.655 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037100622100000200000000000000000000000000000000300000000000000000010000001F00200800000C0483980830068000020090062042000022000020200000880004088808A62282111280700024C01108980F80C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-4-hydroxy-5-iodo-benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-4-hydroxy-5-iodobenzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-4-hydroxy-5-iodobenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-4-hydroxy-5-iodobenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoranyl-5-iodanyl-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-fluoro-4-hydroxy-5-iodo-benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H3FINO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WOOFZTUQMBZIMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.92434 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H3FINO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.01 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1F)O)I)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1F)O)I)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.92434 11 0 0 0 0 0 0 0 1 3