2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C12H16F3N3O2 — CID 79876689

IUPAC2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCN(C)CCCNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H16F3N3O2/c1-18(2)7-3-6-16-10-8(11(19)20)4-5-9(17-10)12(13,14)15/h4-5H,3,6-7H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyCSKKZRQXLUHNLR-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.16
Rot. Bonds6

About 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79876689) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79876689
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCN(C)CCCNc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H16F3N3O2/c1-18(2)7-3-6-16-10-8(11(19)20)4-5-9(17-10)12(13,14)15/h4-5H,3,6-7H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyCSKKZRQXLUHNLR-UHFFFAOYSA-N
XLogP2.16
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877024
2-(5-hydroxypentylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 107319679
2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877167
2-[[2-(dimethylamino)-2-methylpropyl]amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876215
2-[4-(dimethylamino)butan-2-ylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876210
2-(2-butoxyethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876203
2-[(4-hydroxy-2-methylbutyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877633
2-[2-(2-methylprop-2-enoxy)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 114469640
2-(3-aminopropylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79877730
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068
2-(4-methylpentylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79868797
2-(hexylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79876689) is 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is CN(C)CCCNc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is CSKKZRQXLUHNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-18(2)7-3-6-16-10-8(11(19)20)4-5-9(17-10)12(13,14)15/h4-5H,3,6-7H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79876689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).