N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide

C7H10F3N5 — CID 176522710

IUPACN-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide
SMILES[H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CC#C
InChIInChI=1S/C7H10F3N5/c1-3-4-15(12)6(11)14-5(13-2)7(8,9)10/h1H,4,12H2,2H3,(H2,11,13,14)
InChIKeyNVQXUQPGNYZPAX-UHFFFAOYSA-N
MW221.19 g/mol
LogP-0.09
Rot. Bonds1

About N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide

N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide (PubChem CID 176522710) has the molecular formula C7H10F3N5 and a molecular weight of 221.19 g/mol. Its IUPAC name is N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide.

Molecular Properties

Compound NameN-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide
PubChem CID176522710
Molecular FormulaC7H10F3N5
Molecular Weight221.19 g/mol
Exact Mass221.09
IUPAC NameN-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide
SMILES[H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CC#C
InChIInChI=1S/C7H10F3N5/c1-3-4-15(12)6(11)14-5(13-2)7(8,9)10/h1H,4,12H2,2H3,(H2,11,13,14)
InChIKeyNVQXUQPGNYZPAX-UHFFFAOYSA-N
XLogP-0.09
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide?
The IUPAC name of N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide (CID 176522710) is N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide.
What is the SMILES notation for N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide?
The canonical SMILES for N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide is [H]/N=C(/N/C(=N/C)C(F)(F)F)N(N)CC#C.
What is the InChIKey of N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide?
The InChIKey is NVQXUQPGNYZPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N5/c1-3-4-15(12)6(11)14-5(13-2)7(8,9)10/h1H,4,12H2,2H3,(H2,11,13,14).
What are the key properties of N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide?
N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide has a molecular weight of 221.19 g/mol, XLogP of -0.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-amino-N-prop-2-ynylcarbamimidoyl)-2,2,2-trifluoro-N'-methylethanimidamide is sourced from PubChem (CID 176522710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).