19810900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 9 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1 1 1 1 3 1 2 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.4641 2 3.732 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 5.135 2.3291 4.269 1.345 1.345 2.345 -2.655 1.345 -0.655 0.845 0.845 -0.155 -0.155 -1.655 -0.465 -0.465 2.655 8 8 8 8 8 8 5 5 6 6 7 8 7 8 9 10 9 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 190 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037100622100001000000000000000000000000000000000300000000000000000010000001F0040080001AC048198083006800002009006204200002200002020040088000408A808A62282111280700024C011089A1F80C0000E20000010000004004000002000000800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-fluoro-4-hydroxy-benzonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-fluoro-4-hydroxybenzonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-fluoro-4-hydroxybenzonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-fluoro-4-hydroxybenzonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromanyl-5-fluoranyl-4-oxidanyl-benzenecarbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-bromo-5-fluoro-4-hydroxy-benzonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H3BrFNO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NFKJFNKASNIOKU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.93820 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H3BrFNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 216.01 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C=C(C(=C1F)O)Br)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(C=C(C(=C1F)O)Br)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.93820 11 0 0 0 0 0 0 0 1 -1