1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

C14H15F4NO3 — CID 128988298

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(C(F)(F)F)cc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H15F4NO3/c15-10-5-11(7-20)19(6-10)13(21)8-22-12-3-1-9(2-4-12)14(16,17)18/h1-4,10-11,20H,5-8H2/t10-,11-/m0/s1
InChIKeyLBHFANFJWHGRLT-QWRGUYRKSA-N
MW321.27 g/mol
LogP2.02
Rot. Bonds4

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone (PubChem CID 128988298) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
PubChem CID128988298
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(C(F)(F)F)cc1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H15F4NO3/c15-10-5-11(7-20)19(6-10)13(21)8-22-12-3-1-9(2-4-12)14(16,17)18/h1-4,10-11,20H,5-8H2/t10-,11-/m0/s1
InChIKeyLBHFANFJWHGRLT-QWRGUYRKSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone with MolForge

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Related Compounds

1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 128984367
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-1-yloxyethanone
CID 128988413
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 119633384
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
2-(4-chloro-2-methylphenoxy)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 128988607
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
1-[(3S)-3-aminopiperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124593921
2-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]acetamide
CID 56815970
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
CID 128988189
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-propoxyethanone
CID 128988534

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone (CID 128988298) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone is O=C(COc1ccc(C(F)(F)F)cc1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is LBHFANFJWHGRLT-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H15F4NO3/c15-10-5-11(7-20)19(6-10)13(21)8-22-12-3-1-9(2-4-12)14(16,17)18/h1-4,10-11,20H,5-8H2/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 321.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 128988298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).