2-(trifluoromethylcarbamoylamino)acetic acid

C4H5F3N2O3 — CID 108865859

IUPAC2-(trifluoromethylcarbamoylamino)acetic acid
SMILESO=C(O)CNC(=O)NC(F)(F)F
InChIInChI=1S/C4H5F3N2O3/c5-4(6,7)9-3(12)8-1-2(10)11/h1H2,(H,10,11)(H2,8,9,12)
InChIKeyHZCOXYJOMRQEPH-UHFFFAOYSA-N
MW186.09 g/mol
LogP-0.11
Rot. Bonds2

About 2-(trifluoromethylcarbamoylamino)acetic acid

2-(trifluoromethylcarbamoylamino)acetic acid (PubChem CID 108865859) has the molecular formula C4H5F3N2O3 and a molecular weight of 186.09 g/mol. Its IUPAC name is 2-(trifluoromethylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name2-(trifluoromethylcarbamoylamino)acetic acid
PubChem CID108865859
Molecular FormulaC4H5F3N2O3
Molecular Weight186.09 g/mol
Exact Mass186.03
IUPAC Name2-(trifluoromethylcarbamoylamino)acetic acid
SMILESO=C(O)CNC(=O)NC(F)(F)F
InChIInChI=1S/C4H5F3N2O3/c5-4(6,7)9-3(12)8-1-2(10)11/h1H2,(H,10,11)(H2,8,9,12)
InChIKeyHZCOXYJOMRQEPH-UHFFFAOYSA-N
XLogP-0.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.09
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylcarbamoylamino)acetic acid?
The IUPAC name of 2-(trifluoromethylcarbamoylamino)acetic acid (CID 108865859) is 2-(trifluoromethylcarbamoylamino)acetic acid.
What is the SMILES notation for 2-(trifluoromethylcarbamoylamino)acetic acid?
The canonical SMILES for 2-(trifluoromethylcarbamoylamino)acetic acid is O=C(O)CNC(=O)NC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylcarbamoylamino)acetic acid?
The InChIKey is HZCOXYJOMRQEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N2O3/c5-4(6,7)9-3(12)8-1-2(10)11/h1H2,(H,10,11)(H2,8,9,12).
What are the key properties of 2-(trifluoromethylcarbamoylamino)acetic acid?
2-(trifluoromethylcarbamoylamino)acetic acid has a molecular weight of 186.09 g/mol, XLogP of -0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylcarbamoylamino)acetic acid is sourced from PubChem (CID 108865859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).