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

C17H16ClF3NO4P — CID 58664039

IUPACbenzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16ClF3NO4P/c1-12(16(23)25-11-13-5-3-2-4-6-13)22-27(18,24)26-15-9-7-14(8-10-15)17(19,20)21/h2-10,12H,11H2,1H3,(H,22,24)/t12-,27?/m0/s1
InChIKeyKTVDIJYKJGSWMD-JHQHAWHRSA-N
MW421.74 g/mol
LogP5.15
Rot. Bonds7

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

benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (PubChem CID 58664039) has the molecular formula C17H16ClF3NO4P and a molecular weight of 421.74 g/mol. Its IUPAC name is benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
PubChem CID58664039
Molecular FormulaC17H16ClF3NO4P
Molecular Weight421.74 g/mol
Exact Mass421.05
IUPAC Namebenzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H16ClF3NO4P/c1-12(16(23)25-11-13-5-3-2-4-6-13)22-27(18,24)26-15-9-7-14(8-10-15)17(19,20)21/h2-10,12H,11H2,1H3,(H,22,24)/t12-,27?/m0/s1
InChIKeyKTVDIJYKJGSWMD-JHQHAWHRSA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.74
LogP ≤ 55.15
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 benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate (CID 58664039) is benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is C[C@H](NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
The InChIKey is KTVDIJYKJGSWMD-JHQHAWHRSA-N. The full InChI is InChI=1S/C17H16ClF3NO4P/c1-12(16(23)25-11-13-5-3-2-4-6-13)22-27(18,24)26-15-9-7-14(8-10-15)17(19,20)21/h2-10,12H,11H2,1H3,(H,22,24)/t12-,27?/m0/s1.
What are the key properties of benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate?
benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate has a molecular weight of 421.74 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 58664039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).