59320135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 5 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 10 10 11 11 7 18 19 20 12 23 24 8 10 11 9 13 14 12 15 16 17 21 22 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 8 10 11 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 5.232 4.366 3.5 2 2.634 6.5 3.5 4 5 4.366 3 5.5 3.4174 4.1077 5.5826 4.8923 4.366 2.097 2.324 2.944 4.9174 5.6077 6.81 6.81 0.2685 1.7685 2.0005 1.1345 -0.2315 -1.4636 0.2685 -0.5976 -0.5976 0.7685 1.1345 -1.4636 -0.8096 -1.2081 -0.3855 0.013 0.1485 -0.5415 0.3054 -0.7685 -1.6756 -2.0742 -2.0005 -0.9266 3 7 5 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C0633180000000000000000000000000000000000000000000000000000000000000001F00100000000C88C180140008004000000800009008000000000000000000818000000200120080000000000410000000009811000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-azaniumyl-2-(difluoromethyl)pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-ammonio-2-(difluoromethyl)pentanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-azaniumyl-2-(difluoromethyl)pentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-azaniumyl-2-(difluoromethyl)pentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azaniumyl-5-azanyl-2-[bis(fluoranyl)methyl]pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-ammonio-2-(difluoromethyl)valerate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VLCYCQAOQCDTCN-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 2021.05.07 182.08668395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H12F2N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 182.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(C(F)F)(C(=O)[O-])[NH3+])CN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(C(F)F)(C(=O)[O-])[NH3+])CN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 182.08668395 12 1 0 1 0 0 0 0 1 -1