4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine

C11H14F3N3 — CID 106182590

IUPAC4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCC(C)=CCNc1cc(C(F)(F)F)ncc1N
InChIInChI=1S/C11H14F3N3/c1-7(2)3-4-16-9-5-10(11(12,13)14)17-6-8(9)15/h3,5-6H,4,15H2,1-2H3,(H,16,17)
InChIKeyROARMSHMIXGHSJ-UHFFFAOYSA-N
MW245.25 g/mol
LogP3.06
Rot. Bonds3

About 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine

4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine (PubChem CID 106182590) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine
PubChem CID106182590
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine
SMILESCC(C)=CCNc1cc(C(F)(F)F)ncc1N
InChIInChI=1S/C11H14F3N3/c1-7(2)3-4-16-9-5-10(11(12,13)14)17-6-8(9)15/h3,5-6H,4,15H2,1-2H3,(H,16,17)
InChIKeyROARMSHMIXGHSJ-UHFFFAOYSA-N
XLogP3.06
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141985
5-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]-4,4-dimethylpentan-1-ol
CID 106141475
4-N-(2,2,3,3-tetrafluoropropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106290011
4-N-[(1-methylcyclobutyl)methyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 114107351
4-N-(2-methyl-2-thiophen-2-ylpropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747925
4-N-(2-ethoxypropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106748056
4-N-[2-[methyl(propan-2-yl)amino]ethyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747673
2-[3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]propoxy]ethanol
CID 106308969
N-[3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]propyl]methanesulfonamide
CID 106333885
4-N-(2-cyclopentylethyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747365
4-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]pentan-2-ol
CID 106748001
4-[[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]oxan-4-ol
CID 106747935

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The IUPAC name of 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine (CID 106182590) is 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine is CC(C)=CCNc1cc(C(F)(F)F)ncc1N.
What is the InChIKey of 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
The InChIKey is ROARMSHMIXGHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-7(2)3-4-16-9-5-10(11(12,13)14)17-6-8(9)15/h3,5-6H,4,15H2,1-2H3,(H,16,17).
What are the key properties of 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine?
4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine has a molecular weight of 245.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridine-3,4-diamine is sourced from PubChem (CID 106182590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).