N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane

C9H20F3N5 — CID 144561770

IUPACN'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
SMILESCC.[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CC(C)C
InChIInChI=1S/C7H14F3N5.C2H6/c1-4(2)3-15(13)6(12)14-5(11)7(8,9)10;1-2/h4H,3,13H2,1-2H3,(H3,11,12,14);1-2H3
InChIKeyJMNKMBUXVKLBNB-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.70
Rot. Bonds2

About N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane

N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane (PubChem CID 144561770) has the molecular formula C9H20F3N5 and a molecular weight of 255.29 g/mol. Its IUPAC name is N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane.

Molecular Properties

Compound NameN'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
PubChem CID144561770
Molecular FormulaC9H20F3N5
Molecular Weight255.29 g/mol
Exact Mass255.17
IUPAC NameN'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
SMILESCC.[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CC(C)C
InChIInChI=1S/C7H14F3N5.C2H6/c1-4(2)3-15(13)6(12)14-5(11)7(8,9)10;1-2/h4H,3,13H2,1-2H3,(H3,11,12,14);1-2H3
InChIKeyJMNKMBUXVKLBNB-UHFFFAOYSA-N
XLogP1.70
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(methylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane
CID 144894441
N'-[N-amino-N-[3-(dimethylamino)propyl]carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144894462
3-Amino-1-methyl-2-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)guanidine
CID 104887043
N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide
CID 144561771
1-Amino-3-(diaminomethylidene)-1-(2-methylpropyl)guanidine;ethane
CID 144561806

Frequently Asked Questions

What is the IUPAC name of N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
The IUPAC name of N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane (CID 144561770) is N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane.
What is the SMILES notation for N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
The canonical SMILES for N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane is CC.[H]/N=C(/N=C(\N)C(F)(F)F)N(N)CC(C)C.
What is the InChIKey of N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
The InChIKey is JMNKMBUXVKLBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N5.C2H6/c1-4(2)3-15(13)6(12)14-5(11)7(8,9)10;1-2/h4H,3,13H2,1-2H3,(H3,11,12,14);1-2H3.
What are the key properties of N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane?
N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane has a molecular weight of 255.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-amino-N-(2-methylpropyl)carbamimidoyl]-2,2,2-trifluoroethanimidamide;ethane is sourced from PubChem (CID 144561770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).