(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine

C12H18F2NO3P — CID 124518457

IUPAC(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](N)c1ccccc1
InChIInChI=1S/C12H18F2NO3P/c1-3-17-19(16,18-4-2)12(13,14)11(15)10-8-6-5-7-9-10/h5-9,11H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyVOMXDASMZHCKAZ-NSHDSACASA-N
MW293.25 g/mol
LogP3.55
Rot. Bonds7

About (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine

(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine (PubChem CID 124518457) has the molecular formula C12H18F2NO3P and a molecular weight of 293.25 g/mol. Its IUPAC name is (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
PubChem CID124518457
Molecular FormulaC12H18F2NO3P
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](N)c1ccccc1
InChIInChI=1S/C12H18F2NO3P/c1-3-17-19(16,18-4-2)12(13,14)11(15)10-8-6-5-7-9-10/h5-9,11H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyVOMXDASMZHCKAZ-NSHDSACASA-N
XLogP3.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine?
The IUPAC name of (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine (CID 124518457) is (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine.
What is the SMILES notation for (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine?
The canonical SMILES for (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine is CCOP(=O)(OCC)C(F)(F)[C@@H](N)c1ccccc1.
What is the InChIKey of (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine?
The InChIKey is VOMXDASMZHCKAZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F2NO3P/c1-3-17-19(16,18-4-2)12(13,14)11(15)10-8-6-5-7-9-10/h5-9,11H,3-4,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine?
(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine has a molecular weight of 293.25 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine is sourced from PubChem (CID 124518457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).