3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine

C12H13F4NO — CID 102747174

IUPAC3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESFc1ccc(OCC2CCNC2)cc1C(F)(F)F
InChIInChI=1S/C12H13F4NO/c13-11-2-1-9(5-10(11)12(14,15)16)18-7-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyWCSHELMFECCBRC-UHFFFAOYSA-N
MW263.23 g/mol
LogP2.83
Rot. Bonds3

About 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine

3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine (PubChem CID 102747174) has the molecular formula C12H13F4NO and a molecular weight of 263.23 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
PubChem CID102747174
Molecular FormulaC12H13F4NO
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
SMILESFc1ccc(OCC2CCNC2)cc1C(F)(F)F
InChIInChI=1S/C12H13F4NO/c13-11-2-1-9(5-10(11)12(14,15)16)18-7-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyWCSHELMFECCBRC-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
4-[(3,4-difluorophenoxy)methyl]piperidine
CID 17178047
(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 86321036
(3S)-3-[(3,4-dimethylphenoxy)methyl]pyrrolidine
CID 86321220
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
3-[(4-bromo-3-fluorophenoxy)methyl]piperidine
CID 65203857
3-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]pyrrolidine
CID 62371607
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
(3R)-3-[(3-fluorophenoxy)methyl]piperidine
CID 26188571
(3S)-3-[(3-fluorophenoxy)methyl]piperidine
CID 26188575

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The IUPAC name of 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine (CID 102747174) is 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine is Fc1ccc(OCC2CCNC2)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
The InChIKey is WCSHELMFECCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO/c13-11-2-1-9(5-10(11)12(14,15)16)18-7-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine?
3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine has a molecular weight of 263.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 102747174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).