aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol

C104H102F20N8O13S2 — CID 159296872

About aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol

aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol (PubChem CID 159296872) has the molecular formula C104H102F20N8O13S2 and a molecular weight of 2116.10 g/mol. Its IUPAC name is aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol
• PubChem CID: 159296872
• Molecular Formula: C104H102F20N8O13S2
• Molecular Weight: 2116.10 g/mol
• Exact Mass: 2114.67
• IUPAC Name: aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol
• SMILES: CC(O)C(F)(F)F.CCOC(=O)C(C(=O)OCC)C(Cc1ccccc1)C(F)(F)F.CCOC(Cc1ccccc1)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(Cc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Nc1ccccc1.O=C(O)CC(Cc1ccccc1)C(F)(F)F.O=C(O)CC(Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C29H23F4N3O2S.C17H13FN4OS.C16H19F3O4.2C11H11F3O2.C11H13F3O.C6H7N.C3H5F3O/c1-36-16-24(35-17-36)27-15-23-28(39-27)26(9-10-34-23)38-25-8-7-19(13-22(25)30)12-21(37)14-20(29(31,32)33)11-18-5-3-2-4-6-18;1-22-8-13(21-9-22)16-7-12-17(24-16)15(4-5-20-12)23-14-3-2-10(19)6-11(14)18;1-3-22-14(20)13(15(21)23-4-2)12(16(17,18)19)10-11-8-6-5-7-9-11;2*12-11(13,14)9(7-10(15)16)6-8-4-2-1-3-5-8;1-2-15-10(11(12,13)14)8-9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2(7)3(4,5)6/h2-10,13,15-17,20H,11-12,14H2,1H3;2-9H,19H2,1H3;5-9,12-13H,3-4,10H2,1-2H3;2*1-5,9H,6-7H2,(H,15,16);3-7,10H,2,8H2,1H3;1-5H,7H2;2,7H,1H3
• InChIKey: LAVHYRZYQCGWKQ-UHFFFAOYSA-N
• XLogP: 26.07
• TPSA: 305.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.10
LogP ≤ 5	26.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol?

The IUPAC name of aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol (CID 159296872) is aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol?

The canonical SMILES for aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol is CC(O)C(F)(F)F.CCOC(=O)C(C(=O)OCC)C(Cc1ccccc1)C(F)(F)F.CCOC(Cc1ccccc1)C(F)(F)F.Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(Cc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.Nc1ccccc1.O=C(O)CC(Cc1ccccc1)C(F)(F)F.O=C(O)CC(Cc1ccccc1)C(F)(F)F.

What is the InChIKey of aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol?

The InChIKey is LAVHYRZYQCGWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O2S.C17H13FN4OS.C16H19F3O4.2C11H11F3O2.C11H13F3O.C6H7N.C3H5F3O/c1-36-16-24(35-17-36)27-15-23-28(39-27)26(9-10-34-23)38-25-8-7-19(13-22(25)30)12-21(37)14-20(29(31,32)33)11-18-5-3-2-4-6-18;1-22-8-13(21-9-22)16-7-12-17(24-16)15(4-5-20-12)23-14-3-2-10(19)6-11(14)18;1-3-22-14(20)13(15(21)23-4-2)12(16(17,18)19)10-11-8-6-5-7-9-11;2*12-11(13,14)9(7-10(15)16)6-8-4-2-1-3-5-8;1-2-15-10(11(12,13)14)8-9-6-4-3-5-7-9;7-6-4-2-1-3-5-6;1-2(7)3(4,5)6/h2-10,13,15-17,20H,11-12,14H2,1H3;2-9H,19H2,1H3;5-9,12-13H,3-4,10H2,1-2H3;2*1-5,9H,6-7H2,(H,15,16);3-7,10H,2,8H2,1H3;1-5H,7H2;2,7H,1H3.

What are the key properties of aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol?

aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol has a molecular weight of 2116.10 g/mol, XLogP of 26.07, 31 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;bis(3-benzyl-4,4,4-trifluorobutanoic acid);4-benzyl-5,5,5-trifluoro-1-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]pentan-2-one;diethyl 2-(1,1,1-trifluoro-3-phenylpropan-2-yl)propanedioate;(2-ethoxy-3,3,3-trifluoropropyl)benzene;3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyaniline;1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 159296872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).