carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid

C8H11F3N3O7P — CID 159231194

IUPACcarbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid
SMILESFC(F)F.O=C(O)C(Cn1ccnn1)CP(=O)(O)O.O=C=O
InChIInChI=1S/C6H10N3O5P.CHF3.CO2/c10-6(11)5(4-15(12,13)14)3-9-2-1-7-8-9;2-1(3)4;2-1-3/h1-2,5H,3-4H2,(H,10,11)(H2,12,13,14);1H;
InChIKeyKSXOGSQUCWFKIT-UHFFFAOYSA-N
MW349.16 g/mol
LogP-0.25
Rot. Bonds5

About carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid

carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid (PubChem CID 159231194) has the molecular formula C8H11F3N3O7P and a molecular weight of 349.16 g/mol. Its IUPAC name is carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid.

Molecular Properties

Compound Namecarbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid
PubChem CID159231194
Molecular FormulaC8H11F3N3O7P
Molecular Weight349.16 g/mol
Exact Mass349.03
IUPAC Namecarbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid
SMILESFC(F)F.O=C(O)C(Cn1ccnn1)CP(=O)(O)O.O=C=O
InChIInChI=1S/C6H10N3O5P.CHF3.CO2/c10-6(11)5(4-15(12,13)14)3-9-2-1-7-8-9;2-1(3)4;2-1-3/h1-2,5H,3-4H2,(H,10,11)(H2,12,13,14);1H;
InChIKeyKSXOGSQUCWFKIT-UHFFFAOYSA-N
XLogP-0.25
TPSA159.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid?
The IUPAC name of carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid (CID 159231194) is carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid.
What is the SMILES notation for carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid?
The canonical SMILES for carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid is FC(F)F.O=C(O)C(Cn1ccnn1)CP(=O)(O)O.O=C=O.
What is the InChIKey of carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid?
The InChIKey is KSXOGSQUCWFKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N3O5P.CHF3.CO2/c10-6(11)5(4-15(12,13)14)3-9-2-1-7-8-9;2-1(3)4;2-1-3/h1-2,5H,3-4H2,(H,10,11)(H2,12,13,14);1H;.
What are the key properties of carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid?
carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid has a molecular weight of 349.16 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;fluoroform;2-(phosphonomethyl)-3-(triazol-1-yl)propanoic acid is sourced from PubChem (CID 159231194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).