N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide

C6H13F3N6 — CID 144561759

IUPACN'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
SMILES[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CCNC
InChIInChI=1S/C6H13F3N6/c1-13-2-3-15(12)5(11)14-4(10)6(7,8)9/h13H,2-3,12H2,1H3,(H3,10,11,14)
InChIKeyWHKHJGBXWSQWBG-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.76
Rot. Bonds3

About N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide

N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide (PubChem CID 144561759) has the molecular formula C6H13F3N6 and a molecular weight of 226.21 g/mol. Its IUPAC name is N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide.

Molecular Properties

Compound NameN'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
PubChem CID144561759
Molecular FormulaC6H13F3N6
Molecular Weight226.21 g/mol
Exact Mass226.12
IUPAC NameN'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
SMILES[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CCNC
InChIInChI=1S/C6H13F3N6/c1-13-2-3-15(12)5(11)14-4(10)6(7,8)9/h13H,2-3,12H2,1H3,(H3,10,11,14)
InChIKeyWHKHJGBXWSQWBG-UHFFFAOYSA-N
XLogP-0.76
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
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 ≤ 103

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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Related Compounds

N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
CID 144561758
N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
CID 144894441
N'-[N-amino-N-[2-(dimethylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144894450
N-[N-amino-N-(2-aminoethyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
CID 176522712
N-[N-amino-N-(3-aminopropyl)carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
CID 176547138
N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144894442
N-[amino-[amino-[2-(methylamino)ethyl]amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide
CID 147867792
N-[amino-[amino(2-aminoethyl)amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide
CID 149586609

Frequently Asked Questions

What is the IUPAC name of N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide?
The IUPAC name of N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide (CID 144561759) is N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide.
What is the SMILES notation for N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide?
The canonical SMILES for N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide is [H]/N=C(/N=C(\N)C(F)(F)F)N(N)CCNC.
What is the InChIKey of N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide?
The InChIKey is WHKHJGBXWSQWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N6/c1-13-2-3-15(12)5(11)14-4(10)6(7,8)9/h13H,2-3,12H2,1H3,(H3,10,11,14).
What are the key properties of N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide?
N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide has a molecular weight of 226.21 g/mol, XLogP of -0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide is sourced from PubChem (CID 144561759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).