3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid

C10H9F2NO3 — CID 68606166

IUPAC3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
SMILESNC(C(=O)c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C10H9F2NO3/c11-10(12,9(15)16)8(13)7(14)6-4-2-1-3-5-6/h1-5,8H,13H2,(H,15,16)
InChIKeyRGLFBPUCNNSPRY-UHFFFAOYSA-N
MW229.18 g/mol
LogP0.92
Rot. Bonds4

About 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid

3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid (PubChem CID 68606166) has the molecular formula C10H9F2NO3 and a molecular weight of 229.18 g/mol. Its IUPAC name is 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
PubChem CID68606166
Molecular FormulaC10H9F2NO3
Molecular Weight229.18 g/mol
Exact Mass229.06
IUPAC Name3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid
SMILESNC(C(=O)c1ccccc1)C(F)(F)C(=O)O
InChIInChI=1S/C10H9F2NO3/c11-10(12,9(15)16)8(13)7(14)6-4-2-1-3-5-6/h1-5,8H,13H2,(H,15,16)
InChIKeyRGLFBPUCNNSPRY-UHFFFAOYSA-N
XLogP0.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
2,3-diamino-4-oxo-4-phenylbutanoic acid
CID 172863570
3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
4,4,4-trifluoro-2,3-dihydroxy-1-phenylbutan-1-one
CID 20709916
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
(3S)-3-amino-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
CID 53487758
(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 134967315
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
2,3-diamino-1-phenylpropan-1-one
CID 4990100
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
4,4,4-trifluoro-3,3-dihydroxy-2-iodo-1-phenylbutan-1-one
CID 135045219

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid (CID 68606166) is 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid is NC(C(=O)c1ccccc1)C(F)(F)C(=O)O.
What is the InChIKey of 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid?
The InChIKey is RGLFBPUCNNSPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO3/c11-10(12,9(15)16)8(13)7(14)6-4-2-1-3-5-6/h1-5,8H,13H2,(H,15,16).
What are the key properties of 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid?
3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid has a molecular weight of 229.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-difluoro-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 68606166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).