2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H9Cl2F3NO3P — CID 86736900

IUPAC2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CP(Cl)Cl)C(=O)C(F)(F)F
InChIInChI=1S/C7H9Cl2F3NO3P/c1-2-4(5(14)15)13(3-17(8)9)6(16)7(10,11)12/h4H,2-3H2,1H3,(H,14,15)
InChIKeyWUZCLOFYASFXAL-UHFFFAOYSA-N
MW314.03 g/mol
LogP2.99
Rot. Bonds5

About 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid

2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 86736900) has the molecular formula C7H9Cl2F3NO3P and a molecular weight of 314.03 g/mol. Its IUPAC name is 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID86736900
Molecular FormulaC7H9Cl2F3NO3P
Molecular Weight314.03 g/mol
Exact Mass312.96
IUPAC Name2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CP(Cl)Cl)C(=O)C(F)(F)F
InChIInChI=1S/C7H9Cl2F3NO3P/c1-2-4(5(14)15)13(3-17(8)9)6(16)7(10,11)12/h4H,2-3H2,1H3,(H,14,15)
InChIKeyWUZCLOFYASFXAL-UHFFFAOYSA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.03
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 86736900) is 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is CCC(C(=O)O)N(CP(Cl)Cl)C(=O)C(F)(F)F.
What is the InChIKey of 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is WUZCLOFYASFXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2F3NO3P/c1-2-4(5(14)15)13(3-17(8)9)6(16)7(10,11)12/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 314.03 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichlorophosphanylmethyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 86736900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).