(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium

C21H26F3N2O2+ — CID 7480380

IUPAC(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
SMILESCc1cc(O)c(C[NH+](C)CC(=O)Nc2ccccc2C(F)(F)F)cc1C(C)C
InChIInChI=1S/C21H25F3N2O2/c1-13(2)16-10-15(19(27)9-14(16)3)11-26(4)12-20(28)25-18-8-6-5-7-17(18)21(22,23)24/h5-10,13,27H,11-12H2,1-4H3,(H,25,28)/p+1
InChIKeyLTSBHSGVAXPLTO-UHFFFAOYSA-O
MW395.45 g/mol
LogP3.50
Rot. Bonds6

About (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium

(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 7480380) has the molecular formula C21H26F3N2O2+ and a molecular weight of 395.45 g/mol. Its IUPAC name is (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID7480380
Molecular FormulaC21H26F3N2O2+
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
SMILESCc1cc(O)c(C[NH+](C)CC(=O)Nc2ccccc2C(F)(F)F)cc1C(C)C
InChIInChI=1S/C21H25F3N2O2/c1-13(2)16-10-15(19(27)9-14(16)3)11-26(4)12-20(28)25-18-8-6-5-7-17(18)21(22,23)24/h5-10,13,27H,11-12H2,1-4H3,(H,25,28)/p+1
InChIKeyLTSBHSGVAXPLTO-UHFFFAOYSA-O
XLogP3.50
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl-(naphthalen-2-ylmethyl)-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9261664
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9222103
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18268666
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286490
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
(2,4-dimethylphenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9045473
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964600
benzhydryl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 2461411
[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 7480397
2-[1-(2-fluorophenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18086069
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]-methylazanium
CID 9035345

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium (CID 7480380) is (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium is Cc1cc(O)c(C[NH+](C)CC(=O)Nc2ccccc2C(F)(F)F)cc1C(C)C.
What is the InChIKey of (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is LTSBHSGVAXPLTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F3N2O2/c1-13(2)16-10-15(19(27)9-14(16)3)11-26(4)12-20(28)25-18-8-6-5-7-17(18)21(22,23)24/h5-10,13,27H,11-12H2,1-4H3,(H,25,28)/p+1.
What are the key properties of (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 395.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 7480380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).