2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid

C7H8F2N4O3 — CID 103513441

IUPAC2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C(F)F)nn1
InChIInChI=1S/C7H8F2N4O3/c8-6(9)7(16)10-1-4-2-13(12-11-4)3-5(14)15/h2,6H,1,3H2,(H,10,16)(H,14,15)
InChIKeyBOBIWFJKGMQAAE-UHFFFAOYSA-N
MW234.16 g/mol
LogP-0.76
Rot. Bonds5

About 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 103513441) has the molecular formula C7H8F2N4O3 and a molecular weight of 234.16 g/mol. Its IUPAC name is 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID103513441
Molecular FormulaC7H8F2N4O3
Molecular Weight234.16 g/mol
Exact Mass234.06
IUPAC Name2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)C(F)F)nn1
InChIInChI=1S/C7H8F2N4O3/c8-6(9)7(16)10-1-4-2-13(12-11-4)3-5(14)15/h2,6H,1,3H2,(H,10,16)(H,14,15)
InChIKeyBOBIWFJKGMQAAE-UHFFFAOYSA-N
XLogP-0.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid (CID 103513441) is 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)C(F)F)nn1.
What is the InChIKey of 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is BOBIWFJKGMQAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N4O3/c8-6(9)7(16)10-1-4-2-13(12-11-4)3-5(14)15/h2,6H,1,3H2,(H,10,16)(H,14,15).
What are the key properties of 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 234.16 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,2-difluoroacetyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 103513441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).