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

C13H16F3NS — CID 115070999

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
SMILESFC(F)(F)c1cccc(CSCC2CCCN2)c1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)11-4-1-3-10(7-11)8-18-9-12-5-2-6-17-12/h1,3-4,7,12,17H,2,5-6,8-9H2
InChIKeyBZIPZDDXXFVHRI-UHFFFAOYSA-N
MW275.34 g/mol
LogP3.69
Rot. Bonds4

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

2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine (PubChem CID 115070999) has the molecular formula C13H16F3NS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
PubChem CID115070999
Molecular FormulaC13H16F3NS
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
SMILESFC(F)(F)c1cccc(CSCC2CCCN2)c1
InChIInChI=1S/C13H16F3NS/c14-13(15,16)11-4-1-3-10(7-11)8-18-9-12-5-2-6-17-12/h1,3-4,7,12,17H,2,5-6,8-9H2
InChIKeyBZIPZDDXXFVHRI-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 102820351
2-[(3-methylphenyl)methylsulfanylmethyl]pyrrolidine
CID 62766072
2-[(3-chlorophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071001
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 66289904
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]azepane
CID 115070242
2-[pyrrolidin-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethanol
CID 106606388
hydron;(2R)-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;chloride
CID 69001552
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071015
2-[(3-methylphenyl)methylsulfanylmethyl]azetidine
CID 115070956
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
2-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrrolidine
CID 117359786
2-(pyrrolidin-2-ylmethylsulfanylmethyl)phenol
CID 115071010

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine (CID 115070999) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine is FC(F)(F)c1cccc(CSCC2CCCN2)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
The InChIKey is BZIPZDDXXFVHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS/c14-13(15,16)11-4-1-3-10(7-11)8-18-9-12-5-2-6-17-12/h1,3-4,7,12,17H,2,5-6,8-9H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine?
2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine has a molecular weight of 275.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine is sourced from PubChem (CID 115070999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).