1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol

C15H22F3NO2 — CID 115518304

IUPAC1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCCc1ccc(OCC(O)CNCCCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO2/c1-2-12-4-6-14(7-5-12)21-11-13(20)10-19-9-3-8-15(16,17)18/h4-7,13,19-20H,2-3,8-11H2,1H3
InChIKeyGIGRENQGGLFQQA-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.92
Rot. Bonds9

About 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol

1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol (PubChem CID 115518304) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
PubChem CID115518304
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCCc1ccc(OCC(O)CNCCCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO2/c1-2-12-4-6-14(7-5-12)21-11-13(20)10-19-9-3-8-15(16,17)18/h4-7,13,19-20H,2-3,8-11H2,1H3
InChIKeyGIGRENQGGLFQQA-UHFFFAOYSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
1-(4-fluorophenoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115519141
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292
5-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131486
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
1-(4-ethylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640128
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
1-(4-ethylphenoxy)-3-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 60969765
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The IUPAC name of 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol (CID 115518304) is 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol.
What is the SMILES notation for 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The canonical SMILES for 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol is CCc1ccc(OCC(O)CNCCCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The InChIKey is GIGRENQGGLFQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-2-12-4-6-14(7-5-12)21-11-13(20)10-19-9-3-8-15(16,17)18/h4-7,13,19-20H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol?
1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol has a molecular weight of 305.34 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol is sourced from PubChem (CID 115518304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).