2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol

C20H22F3NO5 — CID 164905979

IUPAC2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol
SMILESO=C(COc1ccc(CO)cc1)N1CCCC1.Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H17NO3.C7H5F3O2/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14;8-7(9,10)12-6-4-2-1-3-5(6)11/h3-6,15H,1-2,7-10H2;1-4,11H
InChIKeyIASVDJVEZRFZSP-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.47
Rot. Bonds5

About 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol

2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol (PubChem CID 164905979) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol
PubChem CID164905979
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol
SMILESO=C(COc1ccc(CO)cc1)N1CCCC1.Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H17NO3.C7H5F3O2/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14;8-7(9,10)12-6-4-2-1-3-5(6)11/h3-6,15H,1-2,7-10H2;1-4,11H
InChIKeyIASVDJVEZRFZSP-UHFFFAOYSA-N
XLogP3.47
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
[4-(2-pyrrolidin-1-ylprop-2-enoxy)phenyl]methanol
CID 145415365
2-[4-(3-aminopropyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 170879092
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol (CID 164905979) is 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol is O=C(COc1ccc(CO)cc1)N1CCCC1.Oc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol?
The InChIKey is IASVDJVEZRFZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C7H5F3O2/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14;8-7(9,10)12-6-4-2-1-3-5(6)11/h3-6,15H,1-2,7-10H2;1-4,11H.
What are the key properties of 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol?
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol has a molecular weight of 413.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol is sourced from PubChem (CID 164905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).