1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol

C12H13BrF3NO3S — CID 142309460

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1ccc(Br)cc1C(F)(F)F)N1CCC(O)(CO)C1
InChIInChI=1S/C12H13BrF3NO3S/c13-8-1-2-10(9(5-8)12(14,15)16)21(20)17-4-3-11(19,6-17)7-18/h1-2,5,18-19H,3-4,6-7H2
InChIKeyWWQHWHSHSWKNAE-UHFFFAOYSA-N
MW388.21 g/mol
LogP1.92
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol

1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 142309460) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID142309460
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1ccc(Br)cc1C(F)(F)F)N1CCC(O)(CO)C1
InChIInChI=1S/C12H13BrF3NO3S/c13-8-1-2-10(9(5-8)12(14,15)16)21(20)17-4-3-11(19,6-17)7-18/h1-2,5,18-19H,3-4,6-7H2
InChIKeyWWQHWHSHSWKNAE-UHFFFAOYSA-N
XLogP1.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile
CID 142309508
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
CID 142309407
4-bromo-2-(trifluoromethyl)benzenesulfinic acid
CID 50998733
1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile
CID 142309768
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332
1-[2-(trifluoromethyl)phenyl]sulfinylpiperidine
CID 86065982
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 103925334
4-bromo-N-[(1-hydroxycyclopentyl)methyl]-2-(trifluoromethyl)benzamide
CID 103925298
[4-[4-bromo-2-(trifluoromethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779373
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103925345
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methylcyclopropan-1-ol
CID 107333478

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol (CID 142309460) is 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(c1ccc(Br)cc1C(F)(F)F)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is WWQHWHSHSWKNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c13-8-1-2-10(9(5-8)12(14,15)16)21(20)17-4-3-11(19,6-17)7-18/h1-2,5,18-19H,3-4,6-7H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol?
1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 388.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 142309460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).