2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

C9H17F3N3O6P — CID 88757173

IUPAC2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCCNC(NCC)(N(CC(=O)O)C(=O)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C9H17F3N3O6P/c1-3-13-9(14-4-2,22(19,20)21)15(5-6(16)17)7(18)8(10,11)12/h13-14H,3-5H2,1-2H3,(H,16,17)(H2,19,20,21)
InChIKeyZOHHXZAJJIAZNX-UHFFFAOYSA-N
MW351.22 g/mol
LogP-0.53
Rot. Bonds8

About 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 88757173) has the molecular formula C9H17F3N3O6P and a molecular weight of 351.22 g/mol. Its IUPAC name is 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID88757173
Molecular FormulaC9H17F3N3O6P
Molecular Weight351.22 g/mol
Exact Mass351.08
IUPAC Name2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCCNC(NCC)(N(CC(=O)O)C(=O)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C9H17F3N3O6P/c1-3-13-9(14-4-2,22(19,20)21)15(5-6(16)17)7(18)8(10,11)12/h13-14H,3-5H2,1-2H3,(H,16,17)(H2,19,20,21)
InChIKeyZOHHXZAJJIAZNX-UHFFFAOYSA-N
XLogP-0.53
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 88757173) is 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is CCNC(NCC)(N(CC(=O)O)C(=O)C(F)(F)F)P(=O)(O)O.
What is the InChIKey of 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is ZOHHXZAJJIAZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N3O6P/c1-3-13-9(14-4-2,22(19,20)21)15(5-6(16)17)7(18)8(10,11)12/h13-14H,3-5H2,1-2H3,(H,16,17)(H2,19,20,21).
What are the key properties of 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 351.22 g/mol, XLogP of -0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(ethylamino)-phosphonomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 88757173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).