3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide

C27H27F3N2O2 — CID 143629520

About 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide

3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide (PubChem CID 143629520) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide
• PubChem CID: 143629520
• Molecular Formula: C27H27F3N2O2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide
• SMILES: C=C(O)C(C)(F)F.NC(=O)c1cc(F)cc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1
• InChI: InChI=1S/C23H21FN2O.C4H6F2O/c24-21-10-19(9-20(11-21)23(25)27)16-7-5-15(6-8-16)14-26-22-12-17-3-1-2-4-18(17)13-22;1-3(7)4(2,5)6/h1-11,22,26H,12-14H2,(H2,25,27);7H,1H2,2H3
• InChIKey: WGOXWLYDOPTATK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 75.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide?

The IUPAC name of 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide (CID 143629520) is 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide.

What is the SMILES notation for 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide?

The canonical SMILES for 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide is C=C(O)C(C)(F)F.NC(=O)c1cc(F)cc(-c2ccc(CNC3Cc4ccccc4C3)cc2)c1.

What is the InChIKey of 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide?

The InChIKey is WGOXWLYDOPTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O.C4H6F2O/c24-21-10-19(9-20(11-21)23(25)27)16-7-5-15(6-8-16)14-26-22-12-17-3-1-2-4-18(17)13-22;1-3(7)4(2,5)6/h1-11,22,26H,12-14H2,(H2,25,27);7H,1H2,2H3.

What are the key properties of 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide?

3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide has a molecular weight of 468.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluorobut-1-en-2-ol;3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-5-fluorobenzamide is sourced from PubChem (CID 143629520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).