(2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol

C26H30F4N2O2 — CID 89272452

About (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol

(2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol (PubChem CID 89272452) has the molecular formula C26H30F4N2O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
• PubChem CID: 89272452
• Molecular Formula: C26H30F4N2O2
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.22
• IUPAC Name: (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
• SMILES: C=Cc1cccc(NC[C@@](O)(CC(C)(C)c2cc(F)cc3c2OCC3)C(F)(F)F)c1/C=C(/C)N
• InChI: InChI=1S/C26H30F4N2O2/c1-5-17-7-6-8-22(20(17)11-16(2)31)32-15-25(33,26(28,29)30)14-24(3,4)21-13-19(27)12-18-9-10-34-23(18)21/h5-8,11-13,32-33H,1,9-10,14-15,31H2,2-4H3/b16-11-/t25-/m0/s1
• InChIKey: WHLYPWAOQYZJMK-KYEJRSDJSA-N
• XLogP: 5.80
• TPSA: 67.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?

The IUPAC name of (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol (CID 89272452) is (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol.

What is the SMILES notation for (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?

The canonical SMILES for (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol is C=Cc1cccc(NC[C@@](O)(CC(C)(C)c2cc(F)cc3c2OCC3)C(F)(F)F)c1/C=C(/C)N.

What is the InChIKey of (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?

The InChIKey is WHLYPWAOQYZJMK-KYEJRSDJSA-N. The full InChI is InChI=1S/C26H30F4N2O2/c1-5-17-7-6-8-22(20(17)11-16(2)31)32-15-25(33,26(28,29)30)14-24(3,4)21-13-19(27)12-18-9-10-34-23(18)21/h5-8,11-13,32-33H,1,9-10,14-15,31H2,2-4H3/b16-11-/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?

(2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol has a molecular weight of 478.53 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(Z)-2-aminoprop-1-enyl]-3-ethenylanilino]methyl]-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol is sourced from PubChem (CID 89272452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).