3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

C15H18F3NO2 — CID 65324048

IUPAC3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCCN(Cc1cc(OC)ccc1C#CCO)CC(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-3-19(11-15(16,17)18)10-13-9-14(21-2)7-6-12(13)5-4-8-20/h6-7,9,20H,3,8,10-11H2,1-2H3
InChIKeyXDJIIEWPBUXLET-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol

3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 65324048) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
PubChem CID65324048
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
SMILESCCN(Cc1cc(OC)ccc1C#CCO)CC(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-3-19(11-15(16,17)18)10-13-9-14(21-2)7-6-12(13)5-4-8-20/h6-7,9,20H,3,8,10-11H2,1-2H3
InChIKeyXDJIIEWPBUXLET-UHFFFAOYSA-N
XLogP2.42
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol (CID 65324048) is 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is CCN(Cc1cc(OC)ccc1C#CCO)CC(F)(F)F.
What is the InChIKey of 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is XDJIIEWPBUXLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-19(11-15(16,17)18)10-13-9-14(21-2)7-6-12(13)5-4-8-20/h6-7,9,20H,3,8,10-11H2,1-2H3.
What are the key properties of 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol?
3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 301.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65324048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).