(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol

C25H28F4N2O2 — CID 143725153

About (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol (PubChem CID 143725153) has the molecular formula C25H28F4N2O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol
• PubChem CID: 143725153
• Molecular Formula: C25H28F4N2O2
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.21
• IUPAC Name: (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol
• SMILES: C=Nc1cccc(NC[C@](O)(CC(C)(C)c2cc(F)cc3c2OCC3)C(F)(F)F)c1/C=C\C
• InChI: InChI=1S/C25H28F4N2O2/c1-5-7-18-20(30-4)8-6-9-21(18)31-15-24(32,25(27,28)29)14-23(2,3)19-13-17(26)12-16-10-11-33-22(16)19/h5-9,12-13,31-32H,4,10-11,14-15H2,1-3H3/b7-5-/t24-/m1/s1
• InChIKey: JOTWVEPKAIGSTH-ZKWSMMDQSA-N
• XLogP: 6.20
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol (CID 143725153) is (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol.

What is the SMILES notation for (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol?

The canonical SMILES for (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol is C=Nc1cccc(NC[C@](O)(CC(C)(C)c2cc(F)cc3c2OCC3)C(F)(F)F)c1/C=C\C.

What is the InChIKey of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol?

The InChIKey is JOTWVEPKAIGSTH-ZKWSMMDQSA-N. The full InChI is InChI=1S/C25H28F4N2O2/c1-5-7-18-20(30-4)8-6-9-21(18)31-15-24(32,25(27,28)29)14-23(2,3)19-13-17(26)12-16-10-11-33-22(16)19/h5-9,12-13,31-32H,4,10-11,14-15H2,1-3H3/b7-5-/t24-/m1/s1.

What are the key properties of (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol?

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol has a molecular weight of 464.50 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]anilino]methyl]pentan-2-ol is sourced from PubChem (CID 143725153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).