(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one

C9H17F3NO4P — CID 132510058

IUPAC(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
SMILESCCOP(=O)(OCC)[C@@](N)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C9H17F3NO4P/c1-4-16-18(15,17-5-2)8(13,6-7(3)14)9(10,11)12/h4-6,13H2,1-3H3/t8-/m0/s1
InChIKeyZDXFLCFPJPJOMF-QMMMGPOBSA-N
MW291.21 g/mol
LogP2.45
Rot. Bonds7

About (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one

(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one (PubChem CID 132510058) has the molecular formula C9H17F3NO4P and a molecular weight of 291.21 g/mol. Its IUPAC name is (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
PubChem CID132510058
Molecular FormulaC9H17F3NO4P
Molecular Weight291.21 g/mol
Exact Mass291.08
IUPAC Name(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
SMILESCCOP(=O)(OCC)[C@@](N)(CC(C)=O)C(F)(F)F
InChIInChI=1S/C9H17F3NO4P/c1-4-16-18(15,17-5-2)8(13,6-7(3)14)9(10,11)12/h4-6,13H2,1-3H3/t8-/m0/s1
InChIKeyZDXFLCFPJPJOMF-QMMMGPOBSA-N
XLogP2.45
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
ethyl N-(2-dipropoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 15001729
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
2-bromo-4-diethoxyphosphoryl-4,4-difluorobut-1-ene
CID 14268059
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
CID 11024268
ethyl N-(2-dibutoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 2781214
methyl 2-[diethoxyphosphoryl(difluoro)methyl]prop-2-enoate
CID 10778546
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one?
The IUPAC name of (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one (CID 132510058) is (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one?
The canonical SMILES for (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one is CCOP(=O)(OCC)[C@@](N)(CC(C)=O)C(F)(F)F.
What is the InChIKey of (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one?
The InChIKey is ZDXFLCFPJPJOMF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17F3NO4P/c1-4-16-18(15,17-5-2)8(13,6-7(3)14)9(10,11)12/h4-6,13H2,1-3H3/t8-/m0/s1.
What are the key properties of (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one?
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one has a molecular weight of 291.21 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 132510058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).