tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane

C82H97BrF14N8O17 — CID 161331659

About tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane

tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane (PubChem CID 161331659) has the molecular formula C82H97BrF14N8O17 and a molecular weight of 1814.60 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane.

Molecular Properties

• Compound Name: tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane
• PubChem CID: 161331659
• Molecular Formula: C82H97BrF14N8O17
• Molecular Weight: 1814.60 g/mol
• Exact Mass: 1812.60
• IUPAC Name: tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane
• SMILES: C.C.C.CC(C)(C)OC(=O)CCC(=CF)CBr.CC(C)(C)OC(=O)CCC(=CF)COc1ccc2c(c1)CNC2=O.O=C1NCc2cc(O)ccc21.O=C1NCc2cc(OC/C(=C/F)CNC(=O)C(F)(F)F)ccc21.O=C1NCc2cc(OC/C(=C\F)CNC(=O)C(F)(F)F)ccc21.O=C1NCc2cc(OCC(=CF)CNC(=O)C(F)(F)F)ccc21.[3H]C
• InChI: InChI=1S/C18H22FNO4.3C14H12F4N2O3.C10H16BrFO2.C8H7NO2.4CH4/c1-18(2,3)24-16(21)7-4-12(9-19)11-23-14-5-6-15-13(8-14)10-20-17(15)22;3*15-4-8(5-20-13(22)14(16,17)18)7-23-10-1-2-11-9(3-10)6-19-12(11)21;1-10(2,3)14-9(13)5-4-8(6-11)7-12;10-6-1-2-7-5(3-6)4-9-8(7)11;;;;/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22);3*1-4H,5-7H2,(H,19,21)(H,20,22);7H,4-6H2,1-3H3;1-3,10H,4H2,(H,9,11);4*1H4/b;8-4+;8-4-;;;;;;;/i;;;;;;1T
• InChIKey: VLMPAIKRKLQEPS-CLUOHTACSA-N
• XLogP: 15.34
• TPSA: 342.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.60
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane?

The IUPAC name of tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane (CID 161331659) is tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane.

What is the SMILES notation for tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane?

The canonical SMILES for tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane is C.C.C.CC(C)(C)OC(=O)CCC(=CF)CBr.CC(C)(C)OC(=O)CCC(=CF)COc1ccc2c(c1)CNC2=O.O=C1NCc2cc(O)ccc21.O=C1NCc2cc(OC/C(=C/F)CNC(=O)C(F)(F)F)ccc21.O=C1NCc2cc(OC/C(=C\F)CNC(=O)C(F)(F)F)ccc21.O=C1NCc2cc(OCC(=CF)CNC(=O)C(F)(F)F)ccc21.[3H]C.

What is the InChIKey of tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane?

The InChIKey is VLMPAIKRKLQEPS-CLUOHTACSA-N. The full InChI is InChI=1S/C18H22FNO4.3C14H12F4N2O3.C10H16BrFO2.C8H7NO2.4CH4/c1-18(2,3)24-16(21)7-4-12(9-19)11-23-14-5-6-15-13(8-14)10-20-17(15)22;3*15-4-8(5-20-13(22)14(16,17)18)7-23-10-1-2-11-9(3-10)6-19-12(11)21;1-10(2,3)14-9(13)5-4-8(6-11)7-12;10-6-1-2-7-5(3-6)4-9-8(7)11;;;;/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,22);3*1-4H,5-7H2,(H,19,21)(H,20,22);7H,4-6H2,1-3H3;1-3,10H,4H2,(H,9,11);4*1H4/b;8-4+;8-4-;;;;;;;/i;;;;;;1T;;;.

What are the key properties of tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane?

tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane has a molecular weight of 1814.60 g/mol, XLogP of 15.34, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl 5-fluoro-4-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]pent-4-enoate;5-hydroxy-2,3-dihydroisoindol-1-one;methane;2,2,2-trifluoro-N-[3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(Z)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;2,2,2-trifluoro-N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]acetamide;tritiomethane is sourced from PubChem (CID 161331659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).