N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide

C7H12F3N3 — CID 139563760

IUPACN-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide
SMILESCC(N)N(C)C(=NC=C)C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-4-12-6(7(8,9)10)13(3)5(2)11/h4-5H,1,11H2,2-3H3
InChIKeyASIBFSYUMWOUKM-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.20
Rot. Bonds3

About N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide

N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide (PubChem CID 139563760) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide.

Molecular Properties

Compound NameN-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide
PubChem CID139563760
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC NameN-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide
SMILESCC(N)N(C)C(=NC=C)C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-4-12-6(7(8,9)10)13(3)5(2)11/h4-5H,1,11H2,2-3H3
InChIKeyASIBFSYUMWOUKM-UHFFFAOYSA-N
XLogP1.20
TPSA41.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity210

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
The IUPAC name of N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide (CID 139563760) is N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide.
What is the SMILES notation for N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
The canonical SMILES for N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide is CC(N)N(C)C(=NC=C)C(F)(F)F.
What is the InChIKey of N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
The InChIKey is ASIBFSYUMWOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-4-12-6(7(8,9)10)13(3)5(2)11/h4-5H,1,11H2,2-3H3.
What are the key properties of N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide?
N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide has a molecular weight of 195.19 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-N'-ethenyl-2,2,2-trifluoro-N-methylethanimidamide is sourced from PubChem (CID 139563760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).