(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C16H16F3N2O+ — CID 8828200

IUPAC(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc[n+]([C@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C16H15F3N2O/c1-9-5-4-8-21(10(9)2)11(3)16(22)20-13-7-6-12(17)14(18)15(13)19/h4-8,11H,1-3H3/p+1/t11-/m1/s1
InChIKeyHLOHOCWUTULCLC-LLVKDONJSA-O
MW309.31 g/mol
LogP3.21
Rot. Bonds3

About (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 8828200) has the molecular formula C16H16F3N2O+ and a molecular weight of 309.31 g/mol. Its IUPAC name is (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID8828200
Molecular FormulaC16H16F3N2O+
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1ccc[n+]([C@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C
InChIInChI=1S/C16H15F3N2O/c1-9-5-4-8-21(10(9)2)11(3)16(22)20-13-7-6-12(17)14(18)15(13)19/h4-8,11H,1-3H3/p+1/t11-/m1/s1
InChIKeyHLOHOCWUTULCLC-LLVKDONJSA-O
XLogP3.21
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide
CID 8853641
(2S)-2-(2,3-dimethylanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 30335335
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
2-(4-chloroanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4968842
1-(5-chloro-2-methylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892469
(2R)-2-(2-chlorophenyl)sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 7761137
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
4-N-(2-methylphenyl)-1-N-(2,3,4-trifluorophenyl)benzene-1,4-dicarboxamide
CID 109049340

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 8828200) is (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is Cc1ccc[n+]([C@H](C)C(=O)Nc2ccc(F)c(F)c2F)c1C.
What is the InChIKey of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is HLOHOCWUTULCLC-LLVKDONJSA-O. The full InChI is InChI=1S/C16H15F3N2O/c1-9-5-4-8-21(10(9)2)11(3)16(22)20-13-7-6-12(17)14(18)15(13)19/h4-8,11H,1-3H3/p+1/t11-/m1/s1.
What are the key properties of (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 309.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 8828200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).