tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride

C42H55Cl5F6N4O6 — CID 159694435

About tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride

tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride (PubChem CID 159694435) has the molecular formula C42H55Cl5F6N4O6 and a molecular weight of 1003.18 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride
• PubChem CID: 159694435
• Molecular Formula: C42H55Cl5F6N4O6
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1000.25
• IUPAC Name: tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride
• SMILES: C=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.O=C(Cl)CC(F)(F)F
• InChI: InChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H2ClF3O/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;4-2(8)1-3(5,6)7/h7-9,11H,1,10,12-13H2,2-6H3;7-9,11,21H,1,10,12H2,2-6H3;1H2
• InChIKey: MWVGFJGKWHECES-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride?

The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride (CID 159694435) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride.

What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride?

The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride is C=CCC(CN(C)C(=O)CC(F)(F)F)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.C=CCC(CNC)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.O=C(Cl)CC(F)(F)F.

What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride?

The InChIKey is MWVGFJGKWHECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2F3N2O3.C18H26Cl2N2O2.C3H2ClF3O/c1-7-10-20(14-8-9-15(22)16(23)11-14,28(6)18(30)31-19(2,3)4)13-27(5)17(29)12-21(24,25)26;1-7-10-18(12-21-5,13-8-9-14(19)15(20)11-13)22(6)16(23)24-17(2,3)4;4-2(8)1-3(5,6)7/h7-9,11H,1,10,12-13H2,2-6H3;7-9,11,21H,1,10,12H2,2-6H3;1H2.

What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride?

tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride has a molecular weight of 1003.18 g/mol, XLogP of 12.60, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-N-methylcarbamate;tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate;3,3,3-trifluoropropanoyl chloride is sourced from PubChem (CID 159694435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).