2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one

C18H20F2N2O2 — CID 57196959

IUPAC2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one
SMILESNCC(F)(F)C(O)C(N)(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H20F2N2O2/c19-18(20,12-21)16(24)17(22,11-13-7-3-1-4-8-13)15(23)14-9-5-2-6-10-14/h1-10,16,24H,11-12,21-22H2
InChIKeyRKJGDRYFLBAJRQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.76
Rot. Bonds7

About 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one

2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one (PubChem CID 57196959) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one
PubChem CID57196959
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one
SMILESNCC(F)(F)C(O)C(N)(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H20F2N2O2/c19-18(20,12-21)16(24)17(22,11-13-7-3-1-4-8-13)15(23)14-9-5-2-6-10-14/h1-10,16,24H,11-12,21-22H2
InChIKeyRKJGDRYFLBAJRQ-UHFFFAOYSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one?
The IUPAC name of 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one (CID 57196959) is 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one.
What is the SMILES notation for 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one?
The canonical SMILES for 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one is NCC(F)(F)C(O)C(N)(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one?
The InChIKey is RKJGDRYFLBAJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c19-18(20,12-21)16(24)17(22,11-13-7-3-1-4-8-13)15(23)14-9-5-2-6-10-14/h1-10,16,24H,11-12,21-22H2.
What are the key properties of 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one?
2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one has a molecular weight of 334.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2-benzyl-4,4-difluoro-3-hydroxy-1-phenylpentan-1-one is sourced from PubChem (CID 57196959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).