ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

C119H120BrF15N4O11S5 — CID 159311980

About ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid

ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (PubChem CID 159311980) has the molecular formula C119H120BrF15N4O11S5 and a molecular weight of 2307.49 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• PubChem CID: 159311980
• Molecular Formula: C119H120BrF15N4O11S5
• Molecular Weight: 2307.49 g/mol
• Exact Mass: 2304.65
• IUPAC Name: ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
• SMILES: CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(O)cc2CC1.CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OC)cc2CC1.CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1.CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(C(CC)c1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C28H30F3NO3S.C26H26F3NO3S.C25H26F3NOS.C24H24F3NOS.C12H7F3OS.C4H7BrO2/c1-3-24(26-12-11-25(36-26)20-5-8-22(9-6-20)28(29,30)31)32-15-13-19-7-10-23(17-21(19)14-16-32)35-18-27(33)34-4-2;1-2-22(24-10-9-23(34-24)18-3-6-20(7-4-18)26(27,28)29)30-13-11-17-5-8-21(33-16-25(31)32)15-19(17)12-14-30;1-3-22(29-14-12-17-6-9-21(30-2)16-19(17)13-15-29)24-11-10-23(31-24)18-4-7-20(8-5-18)25(26,27)28;1-2-21(28-13-11-16-5-8-20(29)15-18(16)12-14-28)23-10-9-22(30-23)17-3-6-19(7-4-17)24(25,26)27;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-2-7-4(6)3-5/h5-12,17,24H,3-4,13-16,18H2,1-2H3;3-10,15,22H,2,11-14,16H2,1H3,(H,31,32);4-11,16,22H,3,12-15H2,1-2H3;3-10,15,21,29H,2,11-14H2,1H3;1-7H;2-3H2,1H3
• InChIKey: LCQWVZATXBFGSI-UHFFFAOYSA-N
• XLogP: 32.25
• TPSA: 167.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2307.49
LogP ≤ 5	32.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The IUPAC name of ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid (CID 159311980) is ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid.

What is the SMILES notation for ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The canonical SMILES for ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(O)cc2CC1.CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OC)cc2CC1.CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OCC(=O)O)cc2CC1.CCOC(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(C(CC)c1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.

What is the InChIKey of ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

The InChIKey is LCQWVZATXBFGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3S.C26H26F3NO3S.C25H26F3NOS.C24H24F3NOS.C12H7F3OS.C4H7BrO2/c1-3-24(26-12-11-25(36-26)20-5-8-22(9-6-20)28(29,30)31)32-15-13-19-7-10-23(17-21(19)14-16-32)35-18-27(33)34-4-2;1-2-22(24-10-9-23(34-24)18-3-6-20(7-4-18)26(27,28)29)30-13-11-17-5-8-21(33-16-25(31)32)15-19(17)12-14-30;1-3-22(29-14-12-17-6-9-21(30-2)16-19(17)13-15-29)24-11-10-23(31-24)18-4-7-20(8-5-18)25(26,27)28;1-2-21(28-13-11-16-5-8-20(29)15-18(16)12-14-28)23-10-9-22(30-23)17-3-6-19(7-4-17)24(25,26)27;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-2-7-4(6)3-5/h5-12,17,24H,3-4,13-16,18H2,1-2H3;3-10,15,22H,2,11-14,16H2,1H3,(H,31,32);4-11,16,22H,3,12-15H2,1-2H3;3-10,15,21,29H,2,11-14H2,1H3;1-7H;2-3H2,1H3.

What are the key properties of ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid?

ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid has a molecular weight of 2307.49 g/mol, XLogP of 32.25, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-bromoacetate;ethyl 2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid is sourced from PubChem (CID 159311980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).