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

C15H21F3N2O3 — CID 119751739

IUPACN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O3/c1-19-8-2-3-14(22)20-9-12(21)10-23-13-6-4-11(5-7-13)15(16,17)18/h4-7,12,19,21H,2-3,8-10H2,1H3,(H,20,22)
InChIKeyDFMZJLHBCMCPQV-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.56
Rot. Bonds9

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

N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide (PubChem CID 119751739) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide
PubChem CID119751739
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC NameN-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NCC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O3/c1-19-8-2-3-14(22)20-9-12(21)10-23-13-6-4-11(5-7-13)15(16,17)18/h4-7,12,19,21H,2-3,8-10H2,1H3,(H,20,22)
InChIKeyDFMZJLHBCMCPQV-UHFFFAOYSA-N
XLogP1.56
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
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]acetamide
CID 60583798
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
CID 119740676
2-(4-aminophenyl)-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 119751737
2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-phenylpropanamide;hydrochloride
CID 120590377
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-methylpentanamide
CID 119751777
N-[(3S)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 138632795
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
1-cyclopropyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]urea
CID 110904584
2-hydroxy-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]benzamide
CID 60583885
N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]cyclopentanecarboxamide
CID 94678482
N-[(2R)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]thiophene-2-carboxamide
CID 94678499
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide (CID 119751739) is N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide is CNCCCC(=O)NCC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide?
The InChIKey is DFMZJLHBCMCPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-19-8-2-3-14(22)20-9-12(21)10-23-13-6-4-11(5-7-13)15(16,17)18/h4-7,12,19,21H,2-3,8-10H2,1H3,(H,20,22).
What are the key properties of N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide?
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-(methylamino)butanamide has a molecular weight of 334.34 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 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]-4-(methylamino)butanamide is sourced from PubChem (CID 119751739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).