N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium

C17H20F3N2O2Y+ — CID 155692700

IUPACN-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium
SMILESCO.Cc1cccc(C)c1NC(=O)C[n+]1cccc(C(F)(F)F)c1.[Y]
InChIInChI=1S/C16H15F3N2O.CH4O.Y/c1-11-5-3-6-12(2)15(11)20-14(22)10-21-8-4-7-13(9-21)16(17,18)19;1-2;/h3-9H,10H2,1-2H3;2H,1H3;/p+1
InChIKeyQKAOJNIVQQBREA-UHFFFAOYSA-O
MW430.26 g/mol
LogP2.85
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium

N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium (PubChem CID 155692700) has the molecular formula C17H20F3N2O2Y+ and a molecular weight of 430.26 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium
PubChem CID155692700
Molecular FormulaC17H20F3N2O2Y+
Molecular Weight430.26 g/mol
Exact Mass430.05
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium
SMILESCO.Cc1cccc(C)c1NC(=O)C[n+]1cccc(C(F)(F)F)c1.[Y]
InChIInChI=1S/C16H15F3N2O.CH4O.Y/c1-11-5-3-6-12(2)15(11)20-14(22)10-21-8-4-7-13(9-21)16(17,18)19;1-2;/h3-9H,10H2,1-2H3;2H,1H3;/p+1
InChIKeyQKAOJNIVQQBREA-UHFFFAOYSA-O
XLogP2.85
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
2-(3-methylpyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4110787
N-(2,6-dimethylphenyl)-2-[3-(dimethylsulfamoyl)pyridin-1-ium-1-yl]acetamide
CID 155615257
2-(3-hydroxypyridin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8751008
2-(3-hydroxypyridin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8751323
N-(2-ethyl-6-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 86925930
N-(2,6-dimethylphenyl)-2-imidazo[1,5-a]pyridin-2-ium-2-ylacetamide;methylphosphane
CID 155692493
N-(2,6-dimethylphenyl)-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]acetamide
CID 95169255
2-isoquinolin-2-ium-2-yl-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 126958260
N'-(2,6-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]propanediamide
CID 108953788
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363
N-(2-methyl-6-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484907

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium (CID 155692700) is N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium is CO.Cc1cccc(C)c1NC(=O)C[n+]1cccc(C(F)(F)F)c1.[Y].
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium?
The InChIKey is QKAOJNIVQQBREA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15F3N2O.CH4O.Y/c1-11-5-3-6-12(2)15(11)20-14(22)10-21-8-4-7-13(9-21)16(17,18)19;1-2;/h3-9H,10H2,1-2H3;2H,1H3;/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium?
N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium has a molecular weight of 430.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyridin-1-ium-1-yl]acetamide;methanol;yttrium is sourced from PubChem (CID 155692700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).