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

C22H28F3NO4 — CID 164906069

IUPACethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
SMILESCC.O=C(COc1ccc(CO)cc1)N1CCCC1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17NO3.C7H5F3O.C2H6/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14;8-7(9,10)5-1-3-6(11)4-2-5;1-2/h3-6,15H,1-2,7-10H2;1-4,11H;1-2H3
InChIKeyRIQYJXVAURQVCX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.62
Rot. Bonds4

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

ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol (PubChem CID 164906069) has the molecular formula C22H28F3NO4 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol.

Molecular Properties

Compound Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
PubChem CID164906069
Molecular FormulaC22H28F3NO4
Molecular Weight427.46 g/mol
Exact Mass427.20
IUPAC Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
SMILESCC.O=C(COc1ccc(CO)cc1)N1CCCC1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17NO3.C7H5F3O.C2H6/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14;8-7(9,10)5-1-3-6(11)4-2-5;1-2/h3-6,15H,1-2,7-10H2;1-4,11H;1-2H3
InChIKeyRIQYJXVAURQVCX-UHFFFAOYSA-N
XLogP4.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;2-(trifluoromethoxy)phenol
CID 164905979
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol?
The IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol (CID 164906069) is ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol.
What is the SMILES notation for ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol?
The canonical SMILES for ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol is CC.O=C(COc1ccc(CO)cc1)N1CCCC1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol?
The InChIKey is RIQYJXVAURQVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C7H5F3O.C2H6/c15-9-11-3-5-12(6-4-11)17-10-13(16)14-7-1-2-8-14;8-7(9,10)5-1-3-6(11)4-2-5;1-2/h3-6,15H,1-2,7-10H2;1-4,11H;1-2H3.
What are the key properties of ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol?
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol has a molecular weight of 427.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol is sourced from PubChem (CID 164906069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).