71067360 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 9 8 8 8 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 16 16 10 26 12 27 17 28 6 8 9 12 13 10 11 16 10 18 11 19 20 14 15 21 17 22 17 23 24 25 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 28 5.135 2.5369 6.001 4.269 4.269 4.269 4.269 3.403 5.135 3.403 5.135 5.135 3.403 5.135 3.403 4.269 4.269 2.866 5.672 5.672 2.866 5.672 2.866 3.6584 4.0569 2 6.538 3.732 -3.905 -2.405 0.595 3.595 -0.405 0.595 -2.405 -0.905 -0.905 -1.905 -1.905 1.095 1.095 2.095 2.095 -3.405 2.595 -0.595 -0.595 -2.215 0.785 2.405 2.405 -3.2973 -3.9876 -2.095 0.905 3.905 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 9 12 13 14 15 8 9 12 13 10 11 10 11 14 15 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703100000000000000000000000000000000000000306000000000000000014000001B00000800000C0480980030068000020080022042000002000020200008880006088808272282111280700025C01508980780E0F40EE000010800080000C000021000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(fluoromethyl)-3-hydroxy-phenyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(fluoromethyl)-3-hydroxyphenyl]benzene-1,3-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(fluoromethyl)-3-hydroxyphenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(fluoromethyl)-3-hydroxyphenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(fluoranylmethyl)-3-oxidanyl-phenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(fluoromethyl)-3-hydroxy-phenyl]resorcinol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H11FO3/c14-7-9-2-1-8(5-12(9)16)11-4-3-10(15)6-13(11)17/h1-6,15-17H,7H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ICRRXPHMFQQFCW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.06922237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11FO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)CF SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=C(C=C1C2=C(C=C(C=C2)O)O)O)CF Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.06922237 17 0 0 0 0 0 0 0 1 -1