2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile

C13H13F3N2O3S — CID 142309382

IUPAC2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C13H13F3N2O3S/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19/h1-2,5,19-20H,3-4,7-8H2
InChIKeyCGCMJYRAZUNBBS-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.03
Rot. Bonds3

About 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile

2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile (PubChem CID 142309382) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
PubChem CID142309382
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C13H13F3N2O3S/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19/h1-2,5,19-20H,3-4,7-8H2
InChIKeyCGCMJYRAZUNBBS-UHFFFAOYSA-N
XLogP1.03
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile (CID 142309382) is 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1.
What is the InChIKey of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is CGCMJYRAZUNBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19/h1-2,5,19-20H,3-4,7-8H2.
What are the key properties of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile?
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 334.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142309382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).