1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene

C20H24F3NO4 — CID 145415282

IUPAC1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene
SMILESFC(F)(F)Oc1ccccc1.OCc1ccc(OCCN2CCC(O)C2)cc1
InChIInChI=1S/C13H19NO3.C7H5F3O/c15-10-11-1-3-13(4-2-11)17-8-7-14-6-5-12(16)9-14;8-7(9,10)11-6-4-2-1-3-5-6/h1-4,12,15-16H,5-10H2;1-5H
InChIKeyOELLXJZICSOMTC-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene

1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene (PubChem CID 145415282) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene.

Molecular Properties

Compound Name1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene
PubChem CID145415282
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Name1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene
SMILESFC(F)(F)Oc1ccccc1.OCc1ccc(OCCN2CCC(O)C2)cc1
InChIInChI=1S/C13H19NO3.C7H5F3O/c15-10-11-1-3-13(4-2-11)17-8-7-14-6-5-12(16)9-14;8-7(9,10)11-6-4-2-1-3-5-6/h1-4,12,15-16H,5-10H2;1-5H
InChIKeyOELLXJZICSOMTC-UHFFFAOYSA-N
XLogP3.21
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[3-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415565
1-[2-[4-(aminomethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943937
1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62941147
[4-[2-[3-[2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415484
1-[1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]ethanol
CID 111510943
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
(3R)-3-fluoro-1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidine
CID 178065004
[4-[2-[3-[N-(2-methylpropyl)-2-(trifluoromethyl)anilino]pyrrolidin-1-yl]ethoxy]phenyl]methanol
CID 145415480
1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943590
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
(3R)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 78963291
4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 78962070

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene?
The IUPAC name of 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene (CID 145415282) is 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene.
What is the SMILES notation for 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene?
The canonical SMILES for 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene is FC(F)(F)Oc1ccccc1.OCc1ccc(OCCN2CCC(O)C2)cc1.
What is the InChIKey of 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene?
The InChIKey is OELLXJZICSOMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C7H5F3O/c15-10-11-1-3-13(4-2-11)17-8-7-14-6-5-12(16)9-14;8-7(9,10)11-6-4-2-1-3-5-6/h1-4,12,15-16H,5-10H2;1-5H.
What are the key properties of 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene?
1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene has a molecular weight of 399.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(hydroxymethyl)phenoxy]ethyl]pyrrolidin-3-ol;trifluoromethoxybenzene is sourced from PubChem (CID 145415282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).