ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

C12H14ClF3NO4P — CID 58664064

IUPACethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14ClF3NO4P/c1-3-20-11(18)8(2)17-22(13,19)21-10-6-4-9(5-7-10)12(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)/t8-,22?/m0/s1
InChIKeyLZEDNPJEEAPTOC-HKRMTGKASA-N
MW359.67 g/mol
LogP3.97
Rot. Bonds6

About ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate

ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 58664064) has the molecular formula C12H14ClF3NO4P and a molecular weight of 359.67 g/mol. Its IUPAC name is ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
PubChem CID58664064
Molecular FormulaC12H14ClF3NO4P
Molecular Weight359.67 g/mol
Exact Mass359.03
IUPAC Nameethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14ClF3NO4P/c1-3-20-11(18)8(2)17-22(13,19)21-10-6-4-9(5-7-10)12(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)/t8-,22?/m0/s1
InChIKeyLZEDNPJEEAPTOC-HKRMTGKASA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 58664064) is ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The InChIKey is LZEDNPJEEAPTOC-HKRMTGKASA-N. The full InChI is InChI=1S/C12H14ClF3NO4P/c1-3-20-11(18)8(2)17-22(13,19)21-10-6-4-9(5-7-10)12(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)/t8-,22?/m0/s1.
What are the key properties of ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 359.67 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 58664064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).