3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one

C16H21F3N2O3 — CID 71999796

IUPAC3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(N(C)CC(O)COc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C16H21F3N2O3/c1-20-8-7-13(15(20)23)21(2)9-11(22)10-24-14-6-4-3-5-12(14)16(17,18)19/h3-6,11,13,22H,7-10H2,1-2H3
InChIKeyWRQZTHDLZXHPDM-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.61
Rot. Bonds6

About 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one

3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one (PubChem CID 71999796) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one
PubChem CID71999796
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(N(C)CC(O)COc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C16H21F3N2O3/c1-20-8-7-13(15(20)23)21(2)9-11(22)10-24-14-6-4-3-5-12(14)16(17,18)19/h3-6,11,13,22H,7-10H2,1-2H3
InChIKeyWRQZTHDLZXHPDM-UHFFFAOYSA-N
XLogP1.61
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-1-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 52502216
N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 95787037
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
(2S)-2-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N,3,3-trimethylbutanamide;hydrochloride
CID 119741458
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
1-cyclobutyl-2-[2-(trifluoromethyl)phenoxy]ethanol
CID 117245560
(2R,4R)-4-hydroxy-N-[(2S)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methylpyrrolidine-2-carboxamide
CID 124686874
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-1,3-thiazolidine-4-carboxamide
CID 119299219
(2R)-N-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 124686705
3-amino-N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119950359
(2R)-1-amino-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 30121905
2-(1-methylpiperidin-4-yl)-3-[2-(trifluoromethyl)phenoxy]propan-1-ol
CID 117239219

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one (CID 71999796) is 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one is CN1CCC(N(C)CC(O)COc2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one?
The InChIKey is WRQZTHDLZXHPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-20-8-7-13(15(20)23)21(2)9-11(22)10-24-14-6-4-3-5-12(14)16(17,18)19/h3-6,11,13,22H,7-10H2,1-2H3.
What are the key properties of 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one?
3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one has a molecular weight of 346.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 71999796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).