70958255 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 9 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 9 10 10 10 11 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 11 11 12 12 12 10 15 15 21 30 21 11 12 22 13 23 24 25 15 16 17 18 21 19 26 20 27 20 28 29 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 10 6 11 12 22 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 5.635 4.269 7.7331 6.3671 7.3671 6.001 4.269 2.5369 3.403 6.001 5.135 6.8671 4.635 5.135 5.135 4.269 6.001 4.269 6.001 5.135 3.403 6.538 4.0981 4.325 5.172 6.538 3.732 6.538 5.135 2 2.933 2.567 2.567 2.933 1.201 0.567 0.567 -1.433 0.067 1.567 2.067 2.067 1.201 -0.933 0.067 -1.433 -1.433 -2.433 -2.433 -2.933 -0.933 1.257 1.511 0.664 0.891 -1.123 -2.743 -2.743 -3.553 -1.123 3 8 8 8 8 8 8 10 14 14 16 17 18 19 11 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07039C0000000000000000000000000000000000000300000000000000000010000001B00000800000C14A09812320880000600880220D208000200002400000888010008C808263280351882710024C00108B987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2,2-difluoro-1-(trifluoromethyl)propoxy]carbonylbenzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[oxo(1,1,1,3,3-pentafluorobutan-2-yloxy)methyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1,1,1,3,3-pentakis(fluoranyl)butan-2-yloxycarbonyl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2,2-difluoro-1-(trifluoromethyl)propoxy]carbonylbenzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H9F5O4/c1-11(13,14)10(12(15,16)17)21-9(20)7-5-3-2-4-6(7)8(18)19/h2-5,10H,1H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQNHLFRQIYAULU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.04209957 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9F5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(F)(F)F)OC(=O)C1=CC=CC=C1C(=O)O)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(F)(F)F)OC(=O)C1=CC=CC=C1C(=O)O)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.04209957 21 1 0 1 0 0 0 0 1 -1