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

C11H12ClF3NO4P — CID 11994168

IUPACmethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12ClF3NO4P/c1-7(10(17)19-2)16-21(12,18)20-9-5-3-8(4-6-9)11(13,14)15/h3-7H,1-2H3,(H,16,18)/t7-,21?/m0/s1
InChIKeyMTURQALKJIEXHW-KUSNVBIKSA-N
MW345.64 g/mol
LogP3.58
Rot. Bonds5

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

methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 11994168) has the molecular formula C11H12ClF3NO4P and a molecular weight of 345.64 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
PubChem CID11994168
Molecular FormulaC11H12ClF3NO4P
Molecular Weight345.64 g/mol
Exact Mass345.01
IUPAC Namemethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12ClF3NO4P/c1-7(10(17)19-2)16-21(12,18)20-9-5-3-8(4-6-9)11(13,14)15/h3-7H,1-2H3,(H,16,18)/t7-,21?/m0/s1
InChIKeyMTURQALKJIEXHW-KUSNVBIKSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.64
LogP ≤ 53.58
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 methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 11994168) is methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The InChIKey is MTURQALKJIEXHW-KUSNVBIKSA-N. The full InChI is InChI=1S/C11H12ClF3NO4P/c1-7(10(17)19-2)16-21(12,18)20-9-5-3-8(4-6-9)11(13,14)15/h3-7H,1-2H3,(H,16,18)/t7-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 345.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 11994168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).