N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide

C5H8F3N3O2 — CID 87061158

IUPACN-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESNCNC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3N3O2/c6-5(7,8)4(13)10-1-3(12)11-2-9/h1-2,9H2,(H,10,13)(H,11,12)
InChIKeyVLBBIBARAYWJJX-UHFFFAOYSA-N
MW199.13 g/mol
LogP-1.30
Rot. Bonds3

About N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 87061158) has the molecular formula C5H8F3N3O2 and a molecular weight of 199.13 g/mol. Its IUPAC name is N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID87061158
Molecular FormulaC5H8F3N3O2
Molecular Weight199.13 g/mol
Exact Mass199.06
IUPAC NameN-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESNCNC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C5H8F3N3O2/c6-5(7,8)4(13)10-1-3(12)11-2-9/h1-2,9H2,(H,10,13)(H,11,12)
InChIKeyVLBBIBARAYWJJX-UHFFFAOYSA-N
XLogP-1.30
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 87061158) is N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide is NCNC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is VLBBIBARAYWJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N3O2/c6-5(7,8)4(13)10-1-3(12)11-2-9/h1-2,9H2,(H,10,13)(H,11,12).
What are the key properties of N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 199.13 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethylamino)-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87061158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).