2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol

C17H21F6NO4 — CID 174697485

IUPAC2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESO=C(O)C(F)(F)F.OC[C@@H]1CCCN1CCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO2.C2HF3O2/c16-15(17,18)13-6-1-2-7-14(13)21-10-4-9-19-8-3-5-12(19)11-20;3-2(4,5)1(6)7/h1-2,6-7,12,20H,3-5,8-11H2;(H,6,7)/t12-;/m0./s1
InChIKeyXKZKLEODYLYNPD-YDALLXLXSA-N
MW417.35 g/mol
LogP3.56
Rot. Bonds6

About 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol

2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol (PubChem CID 174697485) has the molecular formula C17H21F6NO4 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
PubChem CID174697485
Molecular FormulaC17H21F6NO4
Molecular Weight417.35 g/mol
Exact Mass417.14
IUPAC Name2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol
SMILESO=C(O)C(F)(F)F.OC[C@@H]1CCCN1CCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO2.C2HF3O2/c16-15(17,18)13-6-1-2-7-14(13)21-10-4-9-19-8-3-5-12(19)11-20;3-2(4,5)1(6)7/h1-2,6-7,12,20H,3-5,8-11H2;(H,6,7)/t12-;/m0./s1
InChIKeyXKZKLEODYLYNPD-YDALLXLXSA-N
XLogP3.56
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
CID 54464897
2-benzyl-1-[4-[2-(trifluoromethyl)phenoxy]butyl]piperidine;hydrobromide
CID 18621592
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
[(2S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 78942355
[1-[[1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111753162
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
3-[1-[3-(2-aminophenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62466981
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
2-[1-[2-[2-(trifluoromethyl)phenoxy]ethyl]azepan-4-yl]acetic acid;hydrochloride
CID 120953649
3-[1-[3-(2-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 111103083
[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanol
CID 3116751

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The IUPAC name of 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol (CID 174697485) is 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol is O=C(O)C(F)(F)F.OC[C@@H]1CCCN1CCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
The InChIKey is XKZKLEODYLYNPD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20F3NO2.C2HF3O2/c16-15(17,18)13-6-1-2-7-14(13)21-10-4-9-19-8-3-5-12(19)11-20;3-2(4,5)1(6)7/h1-2,6-7,12,20H,3-5,8-11H2;(H,6,7)/t12-;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol?
2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol has a molecular weight of 417.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;[(2S)-1-[3-[2-(trifluoromethyl)phenoxy]propyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 174697485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).