5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C13H16F3N3O2 — CID 174519349

IUPAC5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(/N=C/N(C)C)c(C)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-5-8-9(12(20)21)11(13(14,15)16)18-7(2)10(8)17-6-19(3)4/h6H,5H2,1-4H3,(H,20,21)/b17-6+
InChIKeyYSVARHCWZFYWGG-UBKPWBPPSA-N
MW303.28 g/mol
LogP2.89
Rot. Bonds4

About 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 174519349) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID174519349
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCc1c(/N=C/N(C)C)c(C)nc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-5-8-9(12(20)21)11(13(14,15)16)18-7(2)10(8)17-6-19(3)4/h6H,5H2,1-4H3,(H,20,21)/b17-6+
InChIKeyYSVARHCWZFYWGG-UBKPWBPPSA-N
XLogP2.89
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 56606193
4-methyl-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83401347
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160910807
6-(trifluoromethyl)pyridine-2,3,4,5-tetracarboxylic acid
CID 139991265
6-(1,1-difluorobutyl)-2,4-dimethylpyridine-3-carboxylic acid
CID 165461599
3-(dimethylaminomethylideneamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
CID 21433490
N'-(4-ethyl-3-methyl-1,2-oxazol-5-yl)-N,N-dimethylmethanimidamide
CID 66635661
4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 54202886
ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 57214668
3,5-diethyl-2,4,6-trimethylbenzoic acid
CID 58163461
3-ethyl-5,8-dimethyl-2-propylquinoline-4-carboxylic acid
CID 60985585
2-(difluoromethyl)-5-(dimethylcarbamoylsulfanylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90839335

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 174519349) is 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is CCc1c(/N=C/N(C)C)c(C)nc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is YSVARHCWZFYWGG-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-5-8-9(12(20)21)11(13(14,15)16)18-7(2)10(8)17-6-19(3)4/h6H,5H2,1-4H3,(H,20,21)/b17-6+.
What are the key properties of 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminomethylideneamino)-4-ethyl-6-methyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 174519349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).