N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane

C9H21F3N6 — CID 144894441

IUPACN'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
SMILESCC.[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CCCNC
InChIInChI=1S/C7H15F3N6.C2H6/c1-14-3-2-4-16(13)6(12)15-5(11)7(8,9)10;1-2/h14H,2-4,13H2,1H3,(H3,11,12,15);1-2H3
InChIKeyPAUCFSSORKOXOG-UHFFFAOYSA-N
MW270.30 g/mol
LogP0.65
Rot. Bonds4

About N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane

N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane (PubChem CID 144894441) has the molecular formula C9H21F3N6 and a molecular weight of 270.30 g/mol. Its IUPAC name is N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane.

Molecular Properties

Compound NameN'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
PubChem CID144894441
Molecular FormulaC9H21F3N6
Molecular Weight270.30 g/mol
Exact Mass270.18
IUPAC NameN'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
SMILESCC.[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CCCNC
InChIInChI=1S/C7H15F3N6.C2H6/c1-14-3-2-4-16(13)6(12)15-5(11)7(8,9)10;1-2/h14H,2-4,13H2,1H3,(H3,11,12,15);1-2H3
InChIKeyPAUCFSSORKOXOG-UHFFFAOYSA-N
XLogP0.65
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
CID 144561770
N'-[N-amino-N-[3-(dimethylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144894462
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-trifluoro-N'-methylethanimidamide
CID 176547139
N'-[N-amino-N-[2-(methylamino)ethyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144561759
N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144894442
N-[amino-[amino-[3-(methylamino)propyl]amino]methylidene]-2,2,2-trifluoro-N'-methylethanimidamide
CID 148972215

Frequently Asked Questions

What is the IUPAC name of N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
The IUPAC name of N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane (CID 144894441) is N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane.
What is the SMILES notation for N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
The canonical SMILES for N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane is CC.[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CCCNC.
What is the InChIKey of N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
The InChIKey is PAUCFSSORKOXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F3N6.C2H6/c1-14-3-2-4-16(13)6(12)15-5(11)7(8,9)10;1-2/h14H,2-4,13H2,1H3,(H3,11,12,15);1-2H3.
What are the key properties of N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane has a molecular weight of 270.30 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane is sourced from PubChem (CID 144894441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).