2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol

C13H16F3NO3S — CID 115745003

IUPAC2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(CCO)C1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)11-2-1-3-12(8-11)21(19,20)17-6-4-10(9-17)5-7-18/h1-3,8,10,18H,4-7,9H2
InChIKeyUJCVFFCNVQNOTQ-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.10
Rot. Bonds4

About 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 115745003) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
PubChem CID115745003
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(CCO)C1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)11-2-1-3-12(8-11)21(19,20)17-6-4-10(9-17)5-7-18/h1-3,8,10,18H,4-7,9H2
InChIKeyUJCVFFCNVQNOTQ-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
1-[3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-ol
CID 114799335
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
2-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744958
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69084505
2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114797364
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 114796751

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol (CID 115745003) is 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(CCO)C1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is UJCVFFCNVQNOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-13(15,16)11-2-1-3-12(8-11)21(19,20)17-6-4-10(9-17)5-7-18/h1-3,8,10,18H,4-7,9H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 323.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115745003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).