(1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine

C24H28FNO4P2 — CID 135031834

IUPAC(1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine
SMILESCCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4P2/c1-4-29-32(28,30-5-2)24(3,20-16-18-21(25)19-17-20)26-31(27,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeyHJBZXNWQRMDMGV-DEOSSOPVSA-N
MW475.44 g/mol
LogP5.78
Rot. Bonds10

About (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine

(1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine (PubChem CID 135031834) has the molecular formula C24H28FNO4P2 and a molecular weight of 475.44 g/mol. Its IUPAC name is (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine
PubChem CID135031834
Molecular FormulaC24H28FNO4P2
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name(1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine
SMILESCCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4P2/c1-4-29-32(28,30-5-2)24(3,20-16-18-21(25)19-17-20)26-31(27,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeyHJBZXNWQRMDMGV-DEOSSOPVSA-N
XLogP5.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.78
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)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine (CID 135031834) is (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine is CCOP(=O)(OCC)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine?
The InChIKey is HJBZXNWQRMDMGV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28FNO4P2/c1-4-29-32(28,30-5-2)24(3,20-16-18-21(25)19-17-20)26-31(27,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine?
(1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine has a molecular weight of 475.44 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-diethoxyphosphoryl-N-diphenylphosphoryl-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 135031834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).