1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine

C15H13F3N4 — CID 168750318

IUPAC1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
SMILES[C-]#[N+]c1cccc(C(C)NCc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C15H13F3N4/c1-10(13-4-3-5-14(19-2)22-13)20-9-12-7-6-11(8-21-12)15(16,17)18/h3-8,10,20H,9H2,1H3
InChIKeyCOMAWMGNKJPTFJ-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.90
Rot. Bonds4

About 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine

1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine (PubChem CID 168750318) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
PubChem CID168750318
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
SMILES[C-]#[N+]c1cccc(C(C)NCc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C15H13F3N4/c1-10(13-4-3-5-14(19-2)22-13)20-9-12-7-6-11(8-21-12)15(16,17)18/h3-8,10,20H,9H2,1H3
InChIKeyCOMAWMGNKJPTFJ-UHFFFAOYSA-N
XLogP3.90
TPSA42.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethyl]pyridine-2-carbonitrile
CID 156830619
(1R)-1-(5-chloro-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 168750268
(1R)-1-(3-fluoro-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 168750275
1-N-tert-butyl-2-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,2-diamine
CID 114908428
1-N,1-N-dimethyl-2-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,2-diamine
CID 114908431
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718
1,1-dimethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]hydrazine
CID 171822832
N'-(2-methylpropyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,3-diamine
CID 114908451
N-(pyrazin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62763608
N-(1,3-thiazol-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 47067965
N-(pyrimidin-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 62748716
6-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]pyridin-3-ol
CID 81402421

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine (CID 168750318) is 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine is [C-]#[N+]c1cccc(C(C)NCc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
The InChIKey is COMAWMGNKJPTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c1-10(13-4-3-5-14(19-2)22-13)20-9-12-7-6-11(8-21-12)15(16,17)18/h3-8,10,20H,9H2,1H3.
What are the key properties of 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine?
1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine has a molecular weight of 306.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyano-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 168750318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).