4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol

C13H18F3NO3 — CID 63827299

IUPAC4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
SMILESCOc1ccc(O)c(C(C)NCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3/c1-9(17-5-6-20-8-13(14,15)16)11-7-10(19-2)3-4-12(11)18/h3-4,7,9,17-18H,5-6,8H2,1-2H3
InChIKeyBERZIXMAODUBHE-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.63
Rot. Bonds7

About 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol

4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol (PubChem CID 63827299) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
PubChem CID63827299
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
SMILESCOc1ccc(O)c(C(C)NCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO3/c1-9(17-5-6-20-8-13(14,15)16)11-7-10(19-2)3-4-12(11)18/h3-4,7,9,17-18H,5-6,8H2,1-2H3
InChIKeyBERZIXMAODUBHE-UHFFFAOYSA-N
XLogP2.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[1-(2,2,2-trifluoroethoxyamino)ethyl]phenol
CID 82712637
5-fluoro-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
CID 63828726
2-[1-[2-(dimethylamino)ethylamino]ethyl]-4-methoxyphenol
CID 16775145
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
2-[1-(2-ethylsulfonylethylamino)ethyl]-4-methoxyphenol
CID 104582220
2-[1-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4-methoxyphenol
CID 61237640
2-[1-[3-(dimethylamino)propylamino]ethyl]-4-methoxyphenol
CID 43195776
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81370484
2-[1-[2-(4-chlorophenyl)ethylamino]ethyl]-4-methoxyphenol
CID 43110122
4-methoxy-2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]phenol
CID 113429395

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol?
The IUPAC name of 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol (CID 63827299) is 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol.
What is the SMILES notation for 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol?
The canonical SMILES for 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol is COc1ccc(O)c(C(C)NCCOCC(F)(F)F)c1.
What is the InChIKey of 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol?
The InChIKey is BERZIXMAODUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-9(17-5-6-20-8-13(14,15)16)11-7-10(19-2)3-4-12(11)18/h3-4,7,9,17-18H,5-6,8H2,1-2H3.
What are the key properties of 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol?
4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol has a molecular weight of 293.29 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol is sourced from PubChem (CID 63827299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).