3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine

C13H16F3NS — CID 115070736

IUPAC3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
SMILESFC(F)(F)c1ccccc1CSCC1CCNC1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)12-4-2-1-3-11(12)9-18-8-10-5-6-17-7-10/h1-4,10,17H,5-9H2
InChIKeyVEGVESZSZVIPOU-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.55
Rot. Bonds4

About 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine

3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine (PubChem CID 115070736) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
PubChem CID115070736
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
SMILESFC(F)(F)c1ccccc1CSCC1CCNC1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)12-4-2-1-3-11(12)9-18-8-10-5-6-17-7-10/h1-4,10,17H,5-9H2
InChIKeyVEGVESZSZVIPOU-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 115070968
3-[(2-methylphenyl)methylsulfanylmethyl]pyrrolidine
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3-[[2-(trifluoromethyl)phenyl]methoxymethyl]pyrrolidine
CID 115070735
(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 86321036
2-pyrrolidin-3-yl-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116583505
N-(piperidin-4-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 119930125
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 23184280
4-(pyrrolidin-3-ylmethylsulfanylmethyl)pyridine
CID 71637133
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]ethanol
CID 43417004
N-(piperidin-3-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 104870097
N-piperidin-3-yl-2-[2-(trifluoromethyl)phenyl]acetamide
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N-(piperidin-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 62313468

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine (CID 115070736) is 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine is FC(F)(F)c1ccccc1CSCC1CCNC1.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
The InChIKey is VEGVESZSZVIPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c14-13(15,16)12-4-2-1-3-11(12)9-18-8-10-5-6-17-7-10/h1-4,10,17H,5-9H2.
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine has a molecular weight of 275.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 115070736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).