44143989 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 9 8 7 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 16 10 14 16 5 6 7 8 9 17 18 10 19 20 21 22 23 24 25 26 11 12 11 27 13 14 15 28 29 16 30 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 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 3.866 5.5981 4.732 3 3 3.866 2.5 2 3.866 4.732 4.732 3.866 3 4.732 3 3.866 2.788 2.3894 3.4675 4.2646 1.9631 2.19 3.0369 2 1.38 2 5.269 2.4631 5.269 2.4631 3.183 -2.817 1.683 -2.317 -1.317 -2.817 -3.183 -2.317 -0.817 -2.317 -1.317 0.183 0.683 0.683 1.683 2.183 -0.7344 -1.4246 -3.2919 -3.2919 -2.873 -3.72 -3.493 -1.697 -2.317 -2.937 -1.007 0.373 0.373 1.993 8 8 8 8 8 8 3 3 12 12 13 15 14 16 13 14 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 322 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07221000000000000000000000000000000000000002C4000000000000000018000001F00000000000E04C19A0C3E8092081000A802B077440082802031022008D8213864D80820F2C09191842008608000C8C9071888C08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-fluoro-3-pyridyl)-5,5-dimethyl-cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-fluoro-3-pyridinyl)-5,5-dimethyl-1-cyclohex-2-enone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-fluoropyridin-3-yl)-5,5-dimethylcyclohex-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-fluoropyridin-3-yl)-5,5-dimethylcyclohex-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-fluoranylpyridin-3-yl)-5,5-dimethyl-cyclohex-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(6-fluoro-3-pyridyl)-5,5-dimethyl-cyclohex-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14FNO/c1-13(2)6-10(5-11(16)7-13)9-3-4-12(14)15-8-9/h3-5,8H,6-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FQGGFZZNPCWMIF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.105942232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14FNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC(=CC(=O)C1)C2=CN=C(C=C2)F)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CC(=CC(=O)C1)C2=CN=C(C=C2)F)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 30 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.105942232 16 0 0 0 0 0 0 0 1 -1