2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid

C12H13F3N3O5P — CID 10690300

IUPAC2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid
SMILESNC(Cc1nc2cc(C(F)(F)F)ccc2n1CP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H13F3N3O5P/c13-12(14,15)6-1-2-9-8(3-6)17-10(4-7(16)11(19)20)18(9)5-24(21,22)23/h1-3,7H,4-5,16H2,(H,19,20)(H2,21,22,23)
InChIKeyWVMUCXKOPOQJBH-UHFFFAOYSA-N
MW367.22 g/mol
LogP1.14
Rot. Bonds5

About 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid

2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid (PubChem CID 10690300) has the molecular formula C12H13F3N3O5P and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid
PubChem CID10690300
Molecular FormulaC12H13F3N3O5P
Molecular Weight367.22 g/mol
Exact Mass367.05
IUPAC Name2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid
SMILESNC(Cc1nc2cc(C(F)(F)F)ccc2n1CP(=O)(O)O)C(=O)O
InChIInChI=1S/C12H13F3N3O5P/c13-12(14,15)6-1-2-9-8(3-6)17-10(4-7(16)11(19)20)18(9)5-24(21,22)23/h1-3,7H,4-5,16H2,(H,19,20)(H2,21,22,23)
InChIKeyWVMUCXKOPOQJBH-UHFFFAOYSA-N
XLogP1.14
TPSA138.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid (CID 10690300) is 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid is NC(Cc1nc2cc(C(F)(F)F)ccc2n1CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is WVMUCXKOPOQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N3O5P/c13-12(14,15)6-1-2-9-8(3-6)17-10(4-7(16)11(19)20)18(9)5-24(21,22)23/h1-3,7H,4-5,16H2,(H,19,20)(H2,21,22,23).
What are the key properties of 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid?
2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 367.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 10690300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).