1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol

C13H18F3NO3 — CID 63227399

IUPAC1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCOc1ccc(OCC(O)CNCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3/c1-19-11-2-4-12(5-3-11)20-9-10(18)8-17-7-6-13(14,15)16/h2-5,10,17-18H,6-9H2,1H3
InChIKeyUJERGOZTKAEENX-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.98
Rot. Bonds8

About 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol

1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol (PubChem CID 63227399) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
PubChem CID63227399
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCOc1ccc(OCC(O)CNCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3/c1-19-11-2-4-12(5-3-11)20-9-10(18)8-17-7-6-13(14,15)16/h2-5,10,17-18H,6-9H2,1H3
InChIKeyUJERGOZTKAEENX-UHFFFAOYSA-N
XLogP1.98
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.98
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

4-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]butan-2-ol
CID 64913738
1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518304
1-(4-fluorophenoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115519141
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
1-[2-(2-hydroxyethoxy)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60633049
1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]methanesulfonamide
CID 60909902
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 113464600
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2-methylpropane-1,2-diol
CID 66186467

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The IUPAC name of 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol (CID 63227399) is 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The canonical SMILES for 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol is COc1ccc(OCC(O)CNCCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The InChIKey is UJERGOZTKAEENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-19-11-2-4-12(5-3-11)20-9-10(18)8-17-7-6-13(14,15)16/h2-5,10,17-18H,6-9H2,1H3.
What are the key properties of 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol?
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol has a molecular weight of 293.28 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol is sourced from PubChem (CID 63227399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).