N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide

C16H23F3N2O3 — CID 119740676

IUPACN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
SMILESCNCCCC(=O)N(C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O3/c1-20-9-3-4-15(23)21(2)10-13(22)11-24-14-7-5-12(6-8-14)16(17,18)19/h5-8,13,20,22H,3-4,9-11H2,1-2H3
InChIKeyFKTIKUBVDGFMNJ-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.90
Rot. Bonds9

About N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide

N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide (PubChem CID 119740676) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
PubChem CID119740676
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC NameN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
SMILESCNCCCC(=O)N(C)CC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O3/c1-20-9-3-4-15(23)21(2)10-13(22)11-24-14-7-5-12(6-8-14)16(17,18)19/h5-8,13,20,22H,3-4,9-11H2,1-2H3
InChIKeyFKTIKUBVDGFMNJ-UHFFFAOYSA-N
XLogP1.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide
CID 119751739
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119740691
3-(4-fluorophenyl)-1-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-methylurea
CID 60526456
N-[2-[[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-methylamino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 95787904
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-3-phenylpropanamide
CID 119298814
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
CID 24848799
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54868859

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide?
The IUPAC name of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide (CID 119740676) is N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide is CNCCCC(=O)N(C)CC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide?
The InChIKey is FKTIKUBVDGFMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-20-9-3-4-15(23)21(2)10-13(22)11-24-14-7-5-12(6-8-14)16(17,18)19/h5-8,13,20,22H,3-4,9-11H2,1-2H3.
What are the key properties of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide?
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide has a molecular weight of 348.37 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide is sourced from PubChem (CID 119740676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).