N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide

C6H13F3N6 — CID 176522712

IUPACN-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
SMILES[H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CCN
InChIInChI=1S/C6H13F3N6/c1-13-4(6(7,8)9)14-5(11)15(12)3-2-10/h2-3,10,12H2,1H3,(H2,11,13,14)
InChIKeyZXBUDKXBIBUFAD-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.76
Rot. Bonds2

About N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide

N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide (PubChem CID 176522712) has the molecular formula C6H13F3N6 and a molecular weight of 226.21 g/mol. Its IUPAC name is N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
PubChem CID176522712
Molecular FormulaC6H13F3N6
Molecular Weight226.21 g/mol
Exact Mass226.12
IUPAC NameN-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
SMILES[H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CCN
InChIInChI=1S/C6H13F3N6/c1-13-4(6(7,8)9)14-5(11)15(12)3-2-10/h2-3,10,12H2,1H3,(H2,11,13,14)
InChIKeyZXBUDKXBIBUFAD-UHFFFAOYSA-N
XLogP-0.76
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The IUPAC name of N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide (CID 176522712) is N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide.
What is the SMILES notation for N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The canonical SMILES for N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide is [H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CCN.
What is the InChIKey of N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The InChIKey is ZXBUDKXBIBUFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N6/c1-13-4(6(7,8)9)14-5(11)15(12)3-2-10/h2-3,10,12H2,1H3,(H2,11,13,14).
What are the key properties of N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide has a molecular weight of 226.21 g/mol, XLogP of -0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide is sourced from PubChem (CID 176522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).