3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine

C6H10F3NO2S — CID 122237253

IUPAC3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
SMILESCS(=O)(=O)C1CNCC1C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-13(11,12)5-3-10-2-4(5)6(7,8)9/h4-5,10H,2-3H2,1H3
InChIKeyAYYBWLVVSJHYRW-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.18
Rot. Bonds1

About 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine

3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine (PubChem CID 122237253) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
PubChem CID122237253
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
SMILESCS(=O)(=O)C1CNCC1C(F)(F)F
InChIInChI=1S/C6H10F3NO2S/c1-13(11,12)5-3-10-2-4(5)6(7,8)9/h4-5,10H,2-3H2,1H3
InChIKeyAYYBWLVVSJHYRW-UHFFFAOYSA-N
XLogP0.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(trifluoromethyl)pyrrolidin-3-ol
CID 178200621
4-methylsulfonylpyrrolidine-3-carboxylic acid
CID 105446919
(3R,4R)-1-(5-methylhexan-2-yl)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine
CID 167800086
4-methylsulfonyl-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 155817900
methyl 4-methylsulfonylpyrrolidine-3-carboxylate
CID 105460317
(3S,4S)-3-(fluoromethyl)-4-(trifluoromethyl)pyrrolidine;hydrochloride
CID 131637999
(2R,3S)-2-methyl-3-methylsulfonylazetidine
CID 175984932
trans-(1R,2R)-1-fluoro-2-methylsulfonylcyclohexane
CID 15122106
cis-(1R,2S)-1-methyl-2-methylsulfonylcyclopropane
CID 89002807
2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
CID 11311398
2-methylsulfonylcyclopropane-1-sulfonyl fluoride
CID 139363190
(3R,4R)-4-methylsulfonyl-1,1-dioxothiolan-3-ol
CID 2317794

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
The IUPAC name of 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine (CID 122237253) is 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine is CS(=O)(=O)C1CNCC1C(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
The InChIKey is AYYBWLVVSJHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-13(11,12)5-3-10-2-4(5)6(7,8)9/h4-5,10H,2-3H2,1H3.
What are the key properties of 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine?
3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine has a molecular weight of 217.21 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 122237253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).