N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide

C8H17F3N6 — CID 176547139

IUPACN-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
SMILES[H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CCCNC
InChIInChI=1S/C8H17F3N6/c1-14-4-3-5-17(13)7(12)16-6(15-2)8(9,10)11/h14H,3-5,13H2,1-2H3,(H2,12,15,16)
InChIKeyPUCDPYOOISPLJD-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.11
Rot. Bonds4

About N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide

N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide (PubChem CID 176547139) has the molecular formula C8H17F3N6 and a molecular weight of 254.26 g/mol. Its IUPAC name is N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
PubChem CID176547139
Molecular FormulaC8H17F3N6
Molecular Weight254.26 g/mol
Exact Mass254.15
IUPAC NameN-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide
SMILES[H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CCCNC
InChIInChI=1S/C8H17F3N6/c1-14-4-3-5-17(13)7(12)16-6(15-2)8(9,10)11/h14H,3-5,13H2,1-2H3,(H2,12,15,16)
InChIKeyPUCDPYOOISPLJD-UHFFFAOYSA-N
XLogP-0.11
TPSA89.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The IUPAC name of N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide (CID 176547139) is N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide.
What is the SMILES notation for N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The canonical SMILES for N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide is [H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CCCNC.
What is the InChIKey of N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
The InChIKey is PUCDPYOOISPLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N6/c1-14-4-3-5-17(13)7(12)16-6(15-2)8(9,10)11/h14H,3-5,13H2,1-2H3,(H2,12,15,16).
What are the key properties of N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide?
N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide has a molecular weight of 254.26 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-amino-N-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoro-N'-methylethanimidamide is sourced from PubChem (CID 176547139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).