70595395 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 31 32 33 34 9 8 8 6 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 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 12 32 12 5 6 8 12 7 9 18 7 10 19 11 20 13 14 21 22 23 24 25 26 27 28 29 15 30 16 31 17 33 17 34 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 5 4 7 9 18 3 1 6 4 7 10 19 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 31 32 33 34 4.12 2.62 2.62 4.12 5.12 4.12 5.12 4.12 5.8271 3.4129 5.8271 3.12 4.986 3.254 4.986 3.254 4.12 4.8827 4.3573 4.8827 5.3887 6.2655 6.2655 3.8513 2.9745 2.9745 6.2655 6.2655 5.3887 5.523 2.717 2 5.523 2.717 -2.8535 2.0125 0.2804 1.1464 1.1464 2.1465 2.1465 0.1464 0.4393 2.8535 2.8535 1.1464 -0.3536 -0.3536 -1.3536 -1.3536 -1.8536 0.5736 2.7192 2.7192 0.0009 0.0009 0.8777 3.292 3.292 2.4152 2.4152 3.292 3.292 -0.0436 -0.0436 2.0125 -1.6636 -1.6636 3 3 8 8 8 8 8 8 5 6 8 8 13 14 15 16 9 10 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 297 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703100000000000000000000000000600000000000300000000000000000010000001B00000800000F00809808320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutanecarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-fluorophenyl)-2,3,4-trimethyl-1-cyclobutanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-fluorophenyl)-2,3,4-trimethylcyclobutane-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-fluorophenyl)-2,3,4-trimethylcyclobutane-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutane-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutanecarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H17FO2/c1-8-9(2)14(10(8)3,13(16)17)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPWRHOAYAAOLFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.12125794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H17FO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C1C)(C2=CC=C(C=C2)F)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(C1C)(C2=CC=C(C=C2)F)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.12125794 17 2 0 2 0 0 0 0 1 -1