N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide

C12H13F3N4 — CID 134243455

IUPACN'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide
SMILESCCN(Cc1ccc(C(F)(F)F)nc1)/C(C)=N/C#N
InChIInChI=1S/C12H13F3N4/c1-3-19(9(2)18-8-16)7-10-4-5-11(17-6-10)12(13,14)15/h4-6H,3,7H2,1-2H3/b18-9+
InChIKeyKVAGBHOFWBXKGF-GIJQJNRQSA-N
MW270.26 g/mol
LogP2.82
Rot. Bonds3

About N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide

N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide (PubChem CID 134243455) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide
PubChem CID134243455
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC NameN'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide
SMILESCCN(Cc1ccc(C(F)(F)F)nc1)/C(C)=N/C#N
InChIInChI=1S/C12H13F3N4/c1-3-19(9(2)18-8-16)7-10-4-5-11(17-6-10)12(13,14)15/h4-6H,3,7H2,1-2H3/b18-9+
InChIKeyKVAGBHOFWBXKGF-GIJQJNRQSA-N
XLogP2.82
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide?
The IUPAC name of N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide (CID 134243455) is N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide.
What is the SMILES notation for N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide?
The canonical SMILES for N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide is CCN(Cc1ccc(C(F)(F)F)nc1)/C(C)=N/C#N.
What is the InChIKey of N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide?
The InChIKey is KVAGBHOFWBXKGF-GIJQJNRQSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-3-19(9(2)18-8-16)7-10-4-5-11(17-6-10)12(13,14)15/h4-6H,3,7H2,1-2H3/b18-9+.
What are the key properties of N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide?
N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide has a molecular weight of 270.26 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-N-ethyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanimidamide is sourced from PubChem (CID 134243455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).