[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid

C10H12F2NO4P — CID 173298475

IUPAC[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid
SMILESO=CC(Cc1ccccc1)NC(F)(F)P(=O)(O)O
InChIInChI=1S/C10H12F2NO4P/c11-10(12,18(15,16)17)13-9(7-14)6-8-4-2-1-3-5-8/h1-5,7,9,13H,6H2,(H2,15,16,17)
InChIKeyLXZYPAHTCNJZJU-UHFFFAOYSA-N
MW279.18 g/mol
LogP1.11
Rot. Bonds6

About [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid

[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid (PubChem CID 173298475) has the molecular formula C10H12F2NO4P and a molecular weight of 279.18 g/mol. Its IUPAC name is [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid
PubChem CID173298475
Molecular FormulaC10H12F2NO4P
Molecular Weight279.18 g/mol
Exact Mass279.05
IUPAC Name[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid
SMILESO=CC(Cc1ccccc1)NC(F)(F)P(=O)(O)O
InChIInChI=1S/C10H12F2NO4P/c11-10(12,18(15,16)17)13-9(7-14)6-8-4-2-1-3-5-8/h1-5,7,9,13H,6H2,(H2,15,16,17)
InChIKeyLXZYPAHTCNJZJU-UHFFFAOYSA-N
XLogP1.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
2-(ethylamino)-3-phenylpropanal
CID 3325220
4-benzoyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666681
(2S)-3-phenyl-2-[tritio(trityl)amino]propanal
CID 173343799
2-hydroxy-4-oxo-2-[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]-4-[(1-oxo-3-phenylpropan-2-yl)amino]butanoic acid
CID 129141821
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595

Frequently Asked Questions

What is the IUPAC name of [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid?
The IUPAC name of [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid (CID 173298475) is [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid is O=CC(Cc1ccccc1)NC(F)(F)P(=O)(O)O.
What is the InChIKey of [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid?
The InChIKey is LXZYPAHTCNJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2NO4P/c11-10(12,18(15,16)17)13-9(7-14)6-8-4-2-1-3-5-8/h1-5,7,9,13H,6H2,(H2,15,16,17).
What are the key properties of [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid?
[difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid has a molecular weight of 279.18 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[(1-oxo-3-phenylpropan-2-yl)amino]methyl]phosphonic acid is sourced from PubChem (CID 173298475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).