3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine

C12H14F3NO3S — CID 62371607

IUPAC3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
SMILESO=S(=O)(c1ccc(OCC2CCNC2)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-3-1-10(2-4-11)19-8-9-5-6-16-7-9/h1-4,9,16H,5-8H2
InChIKeyMCYDQKAADNXMEB-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.97
Rot. Bonds4

About 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine

3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine (PubChem CID 62371607) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
PubChem CID62371607
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
SMILESO=S(=O)(c1ccc(OCC2CCNC2)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-3-1-10(2-4-11)19-8-9-5-6-16-7-9/h1-4,9,16H,5-8H2
InChIKeyMCYDQKAADNXMEB-UHFFFAOYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenyl] 2,2-dimethylpropanoate
CID 174567843
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
N-[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]acetamide
CID 86321304
2-amino-1-[4-(pyrrolidin-3-ylmethoxy)phenyl]ethanone
CID 170861087
3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102747174
3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409611
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
3-[2-(4-methylsulfonylphenoxy)ethyl]pyrrolidine
CID 114796528

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine (CID 62371607) is 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine is O=S(=O)(c1ccc(OCC2CCNC2)cc1)C(F)(F)F.
What is the InChIKey of 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine?
The InChIKey is MCYDQKAADNXMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-3-1-10(2-4-11)19-8-9-5-6-16-7-9/h1-4,9,16H,5-8H2.
What are the key properties of 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine?
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine has a molecular weight of 309.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 62371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).