57592181 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 35 15 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 6 7 9 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 12 6 7 8 9 9 9 13 16 23 24 10 11 12 13 18 14 15 15 19 20 17 21 22 25 26 27 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 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 2 3.732 4.732 2.732 5.4641 3.732 4.732 2.732 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 5.4641 6.3301 5.135 2.3291 3.732 4.8535 5.252 4.269 5.042 6.0201 6.8671 6.6401 0.095 2.095 1.095 1.095 -1.905 3.095 2.095 2.095 1.095 0.095 -0.405 -0.405 -1.405 -1.405 -1.905 -2.905 -3.405 -0.095 -1.715 -2.525 -2.7973 -3.4876 3.405 2.6319 -3.9419 -3.715 -2.8681 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703982001000000000000000000000000000000000300000000000000000010000001B0840082001AC04A098123206800004108042204200800208002020040888000608A80C262284311A823820A4C01108AA1780C0100E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxy-phenyl)-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxyphenyl)-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxyphenyl)-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxyphenyl)-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromanyl-5-ethoxy-phenyl)-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxy-phenyl)-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10BrF2O4P/c1-2-16-6-3-4-8(10)7(5-6)9(11,12)17(13,14)15/h3-5H,2H2,1H3,(H2,13,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QPEFPWNOUCLEDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.94681 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H10BrF2O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.05 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=C(C=C1)Br)C(F)(F)P(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=C(C=C1)Br)C(F)(F)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.94681 17 0 0 0 0 0 0 0 1 -1