3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid

C13H16F3NO2S — CID 23184280

IUPAC3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SCC2CCNC2)cc1
InChIInChI=1S/C11H15NS.C2HF3O2/c1-2-4-11(5-3-1)13-9-10-6-7-12-8-10;3-2(4,5)1(6)7/h1-5,10,12H,6-9H2;(H,6,7)
InChIKeyUZXVIDMLFMJWRB-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.02
Rot. Bonds3

About 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid

3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 23184280) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID23184280
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(SCC2CCNC2)cc1
InChIInChI=1S/C11H15NS.C2HF3O2/c1-2-4-11(5-3-1)13-9-10-6-7-12-8-10;3-2(4,5)1(6)7/h1-5,10,12H,6-9H2;(H,6,7)
InChIKeyUZXVIDMLFMJWRB-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(pyrrolidin-3-ylmethylsulfanyl)phenyl]acetamide
CID 117033086
4-(phenylsulfanylmethyl)azepane
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CID 71303201
(3S)-pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 172762354
cyclopropylmethylsulfanylbenzene
CID 579222
3-[[2-(trifluoromethyl)phenyl]methylsulfanylmethyl]pyrrolidine
CID 115070736
3-[(2-chlorophenyl)sulfanylmethyl]pyrrolidine
CID 62370752
2-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]pyridine
CID 94408883
2-pyrrolidin-3-yl-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116583505
4-methyl-5-(piperidin-4-ylmethylsulfanyl)-3H-2-benzofuran-1-one;2,2,2-trifluoroacetic acid
CID 171925642
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 167896040
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid (CID 23184280) is 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(SCC2CCNC2)cc1.
What is the InChIKey of 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is UZXVIDMLFMJWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS.C2HF3O2/c1-2-4-11(5-3-1)13-9-10-6-7-12-8-10;3-2(4,5)1(6)7/h1-5,10,12H,6-9H2;(H,6,7).
What are the key properties of 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid?
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 307.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23184280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).