6036769 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 32 33 34 35 36 37 38 39 40 41 42 9 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 18 5 8 9 19 32 23 6 24 25 18 26 27 10 11 14 12 13 16 17 12 28 13 29 30 31 19 23 20 21 22 20 33 21 34 35 36 37 38 39 40 41 42 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 14 7 23 19 37 3 2 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 32 33 34 35 36 37 38 39 40 41 42 2 3.732 4.5981 2 2.866 2.866 3.732 3.732 5.4641 2.866 4.5981 2.866 4.5981 3.732 7.1962 6.3301 5.4641 2 4.5981 7.1962 6.3301 8.0622 2.866 2.654 2.2554 3.0781 3.4766 2.3291 5.135 2.3291 5.135 4.0611 6.3301 4.9272 1.788 1.3894 5.135 7.7331 6.3301 8.3722 8.5991 7.7522 -5.25 -2.25 3.25 2.75 -2.75 -3.75 0.75 -1.25 3.75 0.25 0.25 -0.75 -0.75 1.75 4.75 3.25 4.75 -4.25 2.25 3.75 5.25 5.25 2.25 -2.1674 -2.8577 -4.3326 -3.6423 0.56 0.56 -1.06 -1.06 3.56 2.63 5.06 -3.6674 -4.3577 1.94 3.44 5.87 4.7131 5.56 5.7869 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 11 15 15 16 17 10 11 12 13 16 17 12 13 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2100000000000000000000000000000000000000306000000000000000014000001F00100000000C0CE1980632C682C00400900624464000A208002122000888800E6C880CA622C4B19B863828E4D01148E80F90C0800E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-[4-(3-fluoropropoxy)phenyl]-3-(4-methylanilino)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-[4-(3-fluoropropoxy)phenyl]-3-(4-methylanilino)-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-2-[4-(3-fluoropropoxy)phenyl]-3-(4-methylanilino)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-[4-(3-fluoropropoxy)phenyl]-3-(4-methylanilino)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-[4-(3-fluoranylpropoxy)phenyl]-3-[(4-methylphenyl)amino]prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-[4-(3-fluoropropoxy)phenyl]-3-(p-toluidino)acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19FN2O/c1-15-3-7-18(8-4-15)22-14-17(13-21)16-5-9-19(10-6-16)23-12-2-11-20/h3-10,14,22H,2,11-12H2,1H3/b17-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGOMVSFIBMIPRS-SAPNQHFASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.14814140 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19FN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC=C(C#N)C2=CC=C(C=C2)OCCCF SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N/C=C(\C#N)/C2=CC=C(C=C2)OCCCF Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 310.14814140 23 0 0 0 1 1 0 0 1 -1