1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol

C11H12ClF3N2O3S — CID 142309633

IUPAC1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1ccc(C(F)(F)F)nc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C11H12ClF3N2O3S/c12-9-7(1-2-8(16-9)11(13,14)15)21(20)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2
InChIKeyXFODPDNREPNNLN-UHFFFAOYSA-N
MW344.74 g/mol
LogP1.21
Rot. Bonds3

About 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol

1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 142309633) has the molecular formula C11H12ClF3N2O3S and a molecular weight of 344.74 g/mol. Its IUPAC name is 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID142309633
Molecular FormulaC11H12ClF3N2O3S
Molecular Weight344.74 g/mol
Exact Mass344.02
IUPAC Name1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1ccc(C(F)(F)F)nc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C11H12ClF3N2O3S/c12-9-7(1-2-8(16-9)11(13,14)15)21(20)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2
InChIKeyXFODPDNREPNNLN-UHFFFAOYSA-N
XLogP1.21
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.74
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol (CID 142309633) is 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(c1ccc(C(F)(F)F)nc1Cl)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is XFODPDNREPNNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O3S/c12-9-7(1-2-8(16-9)11(13,14)15)21(20)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2.
What are the key properties of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 344.74 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 142309633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).