70961103 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 35 8 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 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 14 11 5 7 4 5 15 16 10 17 18 19 20 8 9 11 9 12 14 21 22 23 24 25 26 13 13 27 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 29 30 31 2 5.4641 6.3301 6.3301 5.4641 3.732 4.5981 3.732 4.5981 7.1962 2.866 3.732 2.866 4.5981 6.9407 6.5422 5.7196 6.1181 4.8535 5.252 3.52 3.1215 5.135 6.8862 7.7331 7.5062 3.732 2.3291 4.9081 5.135 4.2881 1.75 -0.25 -1.75 -2.75 -1.25 1.75 0.25 2.75 1.25 -3.25 1.25 -0.25 0.25 3.25 -1.8577 -1.1674 -2.6423 -3.3326 -1.1423 -1.8326 3.3326 2.6423 1.56 -3.7869 -3.56 -2.7131 -0.87 -0.06 2.7131 3.56 3.7869 8 8 8 8 8 8 6 6 7 7 11 12 9 11 9 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 149 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371E0702000001000000000000000000000000000000000300000000000000000010000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA1780C0B00E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-butoxy-2-ethyl-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-butoxy-2-ethylbenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-butoxy-2-ethylbenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-butoxy-2-ethylbenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromanyl-4-butoxy-2-ethyl-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-bromo-4-butoxy-2-ethyl-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17BrO/c1-3-5-8-14-11-6-7-12(13)10(4-2)9-11/h6-7,9H,3-5,8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HQYHTXZGIICYIU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.04628 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17BrO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC(=C(C=C1)Br)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC(=C(C=C1)Br)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 9.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.04628 14 0 0 0 0 0 0 0 1 -1