[[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C10H12F2NO4P — CID 57272533

IUPAC[[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESN[C@H](C=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C10H12F2NO4P/c11-10(12,18(15,16)17)8-3-1-7(2-4-8)5-9(13)6-14/h1-4,6,9H,5,13H2,(H2,15,16,17)/t9-/m0/s1
InChIKeyANXNHRQCIRLEJR-VIFPVBQESA-N
MW279.18 g/mol
LogP0.98
Rot. Bonds5

About [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 57272533) has the molecular formula C10H12F2NO4P and a molecular weight of 279.18 g/mol. Its IUPAC name is [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID57272533
Molecular FormulaC10H12F2NO4P
Molecular Weight279.18 g/mol
Exact Mass279.05
IUPAC Name[[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESN[C@H](C=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C10H12F2NO4P/c11-10(12,18(15,16)17)8-3-1-7(2-4-8)5-9(13)6-14/h1-4,6,9H,5,13H2,(H2,15,16,17)/t9-/m0/s1
InChIKeyANXNHRQCIRLEJR-VIFPVBQESA-N
XLogP0.98
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 57272533) is [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is N[C@H](C=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ANXNHRQCIRLEJR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F2NO4P/c11-10(12,18(15,16)17)8-3-1-7(2-4-8)5-9(13)6-14/h1-4,6,9H,5,13H2,(H2,15,16,17)/t9-/m0/s1.
What are the key properties of [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 279.18 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2S)-2-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 57272533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).