(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine

C13H14F5NO2 — CID 156773922

IUPAC(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
SMILESFC(F)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1
InChIInChI=1S/C13H14F5NO2/c14-12(15)20-7-9-5-11(6-19-9)21-10-3-1-8(2-4-10)13(16,17)18/h1-4,9,11-12,19H,5-7H2/t9-,11-/m0/s1
InChIKeyJDGHLRHDGAGWNZ-ONGXEEELSA-N
MW311.25 g/mol
LogP3.05
Rot. Bonds5

About (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine

(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine (PubChem CID 156773922) has the molecular formula C13H14F5NO2 and a molecular weight of 311.25 g/mol. Its IUPAC name is (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
PubChem CID156773922
Molecular FormulaC13H14F5NO2
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
SMILESFC(F)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1
InChIInChI=1S/C13H14F5NO2/c14-12(15)20-7-9-5-11(6-19-9)21-10-3-1-8(2-4-10)13(16,17)18/h1-4,9,11-12,19H,5-7H2/t9-,11-/m0/s1
InChIKeyJDGHLRHDGAGWNZ-ONGXEEELSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-(4-fluorophenoxy)pyrrolidine
CID 126675882
bis[(3R,5S)-5-(difluoromethoxymethyl)pyrrolidin-3-yl] carbonate
CID 175141092
methyl (2S,4R)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969437
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
3-(difluoromethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 175156494
2-[4-(trifluoromethyl)phenoxy]azepan-4-ol
CID 70544647
(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
[(2S,4R)-4-[4-heptyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 143734012
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-3-methylimidazole-4-carboxylic acid
CID 156774403
[(2S,4R)-4-[4-octyl-3-(trifluoromethyl)phenoxy]pyrrolidin-2-yl]methanol
CID 143734022
4-[4-(trifluoromethyl)phenoxy]cyclohexan-1-amine
CID 18460866
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
The IUPAC name of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine (CID 156773922) is (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine.
What is the SMILES notation for (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
The canonical SMILES for (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine is FC(F)OC[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1.
What is the InChIKey of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
The InChIKey is JDGHLRHDGAGWNZ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H14F5NO2/c14-12(15)20-7-9-5-11(6-19-9)21-10-3-1-8(2-4-10)13(16,17)18/h1-4,9,11-12,19H,5-7H2/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine has a molecular weight of 311.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine is sourced from PubChem (CID 156773922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).