[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

C22H22F3NO4 — CID 53360232

IUPAC[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1cccc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C20H21NO2.C2HF3O2/c22-14-18-8-4-10-21(18)13-15-5-3-7-16(11-15)20-12-17-6-1-2-9-19(17)23-20;3-2(4,5)1(6)7/h1-3,5-7,9,11-12,18,22H,4,8,10,13-14H2;(H,6,7)/t18-;/m0./s1
InChIKeyJEMAAUGDQRJSLR-FERBBOLQSA-N
MW421.42 g/mol
LogP4.69
Rot. Bonds4

About [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 53360232) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID53360232
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1cccc(-c2cc3ccccc3o2)c1
InChIInChI=1S/C20H21NO2.C2HF3O2/c22-14-18-8-4-10-21(18)13-15-5-3-7-16(11-15)20-12-17-6-1-2-9-19(17)23-20;3-2(4,5)1(6)7/h1-3,5-7,9,11-12,18,22H,4,8,10,13-14H2;(H,6,7)/t18-;/m0./s1
InChIKeyJEMAAUGDQRJSLR-FERBBOLQSA-N
XLogP4.69
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
[(2S)-1-[[3-[1-(benzenesulfonyl)indol-3-yl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360100
[(2S)-1-[[3-(1H-indazol-3-yl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360103
[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid
CID 44525026
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
2-[1-[3-(1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]acetic acid
CID 82183506
(2S)-1-[[2-(3-methoxyphenyl)-1-benzofuran-5-yl]methyl]pyrrolidine-2-carboxamide
CID 171775448
[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
CID 154890156
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
[(2S)-1-[[3-(2-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 53360235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 53360232) is [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1cccc(-c2cc3ccccc3o2)c1.
What is the InChIKey of [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is JEMAAUGDQRJSLR-FERBBOLQSA-N. The full InChI is InChI=1S/C20H21NO2.C2HF3O2/c22-14-18-8-4-10-21(18)13-15-5-3-7-16(11-15)20-12-17-6-1-2-9-19(17)23-20;3-2(4,5)1(6)7/h1-3,5-7,9,11-12,18,22H,4,8,10,13-14H2;(H,6,7)/t18-;/m0./s1.
What are the key properties of [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
[(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-(1-benzofuran-2-yl)phenyl]methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53360232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).