(carbamoylamino) 2,2,2-trifluoroacetate

C3H3F3N2O3 — CID 15556262

IUPAC(carbamoylamino) 2,2,2-trifluoroacetate
SMILESNC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C3H3F3N2O3/c4-3(5,6)1(9)11-8-2(7)10/h(H3,7,8,10)
InChIKeyMSAWLMVSQQDTKE-UHFFFAOYSA-N
MW172.06 g/mol
LogP-0.32
Rot. Bonds

About (carbamoylamino) 2,2,2-trifluoroacetate

(carbamoylamino) 2,2,2-trifluoroacetate (PubChem CID 15556262) has the molecular formula C3H3F3N2O3 and a molecular weight of 172.06 g/mol. Its IUPAC name is (carbamoylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(carbamoylamino) 2,2,2-trifluoroacetate
PubChem CID15556262
Molecular FormulaC3H3F3N2O3
Molecular Weight172.06 g/mol
Exact Mass172.01
IUPAC Name(carbamoylamino) 2,2,2-trifluoroacetate
SMILESNC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C3H3F3N2O3/c4-3(5,6)1(9)11-8-2(7)10/h(H3,7,8,10)
InChIKeyMSAWLMVSQQDTKE-UHFFFAOYSA-N
XLogP-0.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.06
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (carbamoylamino) 2,2,2-trifluoroacetate (CID 15556262) is (carbamoylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (carbamoylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (carbamoylamino) 2,2,2-trifluoroacetate is NC(=O)NOC(=O)C(F)(F)F.
What is the InChIKey of (carbamoylamino) 2,2,2-trifluoroacetate?
The InChIKey is MSAWLMVSQQDTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3N2O3/c4-3(5,6)1(9)11-8-2(7)10/h(H3,7,8,10).
What are the key properties of (carbamoylamino) 2,2,2-trifluoroacetate?
(carbamoylamino) 2,2,2-trifluoroacetate has a molecular weight of 172.06 g/mol, XLogP of -0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 15556262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).