2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid

C12H13F3N2O4 — CID 63834438

IUPAC2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESCc1nc(C(=O)NCCOCC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-7-8(11(19)20)2-3-9(17-7)10(18)16-4-5-21-6-12(13,14)15/h2-3H,4-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyQZWNTUZTHFTMKI-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.40
Rot. Bonds6

About 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid

2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid (PubChem CID 63834438) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid
PubChem CID63834438
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESCc1nc(C(=O)NCCOCC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-7-8(11(19)20)2-3-9(17-7)10(18)16-4-5-21-6-12(13,14)15/h2-3H,4-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyQZWNTUZTHFTMKI-UHFFFAOYSA-N
XLogP1.40
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.40
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

6-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]-2-methylpyridine-3-carboxylic acid
CID 62850825
2-methyl-6-[[2-(methylamino)-2-oxoethyl]carbamoyl]pyridine-3-carboxylic acid
CID 43452983
5-hydrazinyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
CID 104642797
2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 106422051
6-[2-(furan-2-yl)ethylcarbamoyl]-2-methylpyridine-3-carboxylic acid
CID 61471529
5-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide;hydrochloride
CID 120620047
6-methyl-4-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyridine-3-carboxamide
CID 103717467
2-methyl-6-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 64523559
5-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-2-carboxamide
CID 63828156
2,3-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 62865819
2-N,2-N,6-trimethyl-5-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyridine-2,5-dicarboxamide
CID 86890232
2-fluoro-4-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 86921725

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid (CID 63834438) is 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid is Cc1nc(C(=O)NCCOCC(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid?
The InChIKey is QZWNTUZTHFTMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7-8(11(19)20)2-3-9(17-7)10(18)16-4-5-21-6-12(13,14)15/h2-3H,4-6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid?
2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 63834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).