ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone

C22H28F3N3O3 — CID 145415295

IUPACethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESCCN.O=C(COc1ccc(CO)cc1)N1CCC(Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C20H21F3N2O3.C2H7N/c21-20(22,23)17-3-1-2-4-18(17)24-15-9-10-25(11-15)19(27)13-28-16-7-5-14(12-26)6-8-16;1-2-3/h1-8,15,24,26H,9-13H2;2-3H2,1H3
InChIKeyXTJRMHFHMBGOHL-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.25
Rot. Bonds6

About ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone

ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone (PubChem CID 145415295) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Nameethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
PubChem CID145415295
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Nameethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
SMILESCCN.O=C(COc1ccc(CO)cc1)N1CCC(Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C20H21F3N2O3.C2H7N/c21-20(22,23)17-3-1-2-4-18(17)24-15-9-10-25(11-15)19(27)13-28-16-7-5-14(12-26)6-8-16;1-2-3/h1-8,15,24,26H,9-13H2;2-3H2,1H3
InChIKeyXTJRMHFHMBGOHL-UHFFFAOYSA-N
XLogP3.25
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415484
2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-[N-methyl-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415413
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfinyl]pyrrolidin-1-yl]ethanone
CID 155163660
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
CID 145415545
[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
CID 145415559
2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 159019995
1-[3-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119493476
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482

Frequently Asked Questions

What is the IUPAC name of ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
The IUPAC name of ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone (CID 145415295) is ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone is CCN.O=C(COc1ccc(CO)cc1)N1CCC(Nc2ccccc2C(F)(F)F)C1.
What is the InChIKey of ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
The InChIKey is XTJRMHFHMBGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C2H7N/c21-20(22,23)17-3-1-2-4-18(17)24-15-9-10-25(11-15)19(27)13-28-16-7-5-14(12-26)6-8-16;1-2-3/h1-8,15,24,26H,9-13H2;2-3H2,1H3.
What are the key properties of ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone?
ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone has a molecular weight of 439.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;2-[4-(hydroxymethyl)phenoxy]-1-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145415295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).