methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C15H20F3N2O2+ — CID 9197476

IUPACmethyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)C[C@H]1CCCCO1
InChIInChI=1S/C15H19F3N2O2/c1-20(8-10-4-2-3-7-22-10)9-13(21)19-12-6-5-11(16)14(17)15(12)18/h5-6,10H,2-4,7-9H2,1H3,(H,19,21)/p+1/t10-/m1/s1
InChIKeyHTAQKCCOGAELLX-SNVBAGLBSA-O
MW317.33 g/mol
LogP1.13
Rot. Bonds5

About methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197476) has the molecular formula C15H20F3N2O2+ and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197476
Molecular FormulaC15H20F3N2O2+
Molecular Weight317.33 g/mol
Exact Mass317.15
IUPAC Namemethyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)C[C@H]1CCCCO1
InChIInChI=1S/C15H19F3N2O2/c1-20(8-10-4-2-3-7-22-10)9-13(21)19-12-6-5-11(16)14(17)15(12)18/h5-6,10H,2-4,7-9H2,1H3,(H,19,21)/p+1/t10-/m1/s1
InChIKeyHTAQKCCOGAELLX-SNVBAGLBSA-O
XLogP1.13
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium with MolForge

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Related Compounds

methyl-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550006
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[[(2S)-oxan-2-yl]methyl]azanium
CID 9252789
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
CID 9104939
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113117440
methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197874
1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
CID 95258347
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
1-N-(oxolan-2-ylmethyl)-4-N-(2,3,4-trifluorophenyl)benzene-1,4-dicarboxamide
CID 109045697
methyl-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551314
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
(4,6-diamino-1,3,5-triazin-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9043075
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197489

Frequently Asked Questions

What is the IUPAC name of methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197476) is methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(F)c(F)c1F)C[C@H]1CCCCO1.
What is the InChIKey of methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is HTAQKCCOGAELLX-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H19F3N2O2/c1-20(8-10-4-2-3-7-22-10)9-13(21)19-12-6-5-11(16)14(17)15(12)18/h5-6,10H,2-4,7-9H2,1H3,(H,19,21)/p+1/t10-/m1/s1.
What are the key properties of methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 317.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).