(1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine

C24H28FNO3P2S — CID 74763048

IUPAC(1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine
SMILESCCOP(=O)(OCC)[C@@](C)(NP(=S)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO3P2S/c1-4-28-31(27,29-5-2)24(3,20-16-18-21(25)19-17-20)26-30(32,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,32)/t24-/m1/s1
InChIKeyHGMKTGHSIHGZKJ-XMMPIXPASA-N
MW491.51 g/mol
LogP5.90
Rot. Bonds10

About (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine

(1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine (PubChem CID 74763048) has the molecular formula C24H28FNO3P2S and a molecular weight of 491.51 g/mol. Its IUPAC name is (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine
PubChem CID74763048
Molecular FormulaC24H28FNO3P2S
Molecular Weight491.51 g/mol
Exact Mass491.12
IUPAC Name(1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine
SMILESCCOP(=O)(OCC)[C@@](C)(NP(=S)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C24H28FNO3P2S/c1-4-28-31(27,29-5-2)24(3,20-16-18-21(25)19-17-20)26-30(32,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,32)/t24-/m1/s1
InChIKeyHGMKTGHSIHGZKJ-XMMPIXPASA-N
XLogP5.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.90
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 (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine (CID 74763048) is (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine is CCOP(=O)(OCC)[C@@](C)(NP(=S)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine?
The InChIKey is HGMKTGHSIHGZKJ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28FNO3P2S/c1-4-28-31(27,29-5-2)24(3,20-16-18-21(25)19-17-20)26-30(32,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-19H,4-5H2,1-3H3,(H,26,32)/t24-/m1/s1.
What are the key properties of (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine?
(1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine has a molecular weight of 491.51 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-diethoxyphosphoryl-N-diphenylphosphinothioyl-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 74763048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).