5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol

C19H18ClF3N2O3S — CID 142309622

IUPAC5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol
SMILESN#Cc1cc(Cl)ccc1S(=O)N1CCC(CO)C1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13ClN2O2S.C7H5F3O/c13-11-1-2-12(10(5-11)6-14)18(17)15-4-3-9(7-15)8-16;8-7(9,10)5-1-3-6(11)4-2-5/h1-2,5,9,16H,3-4,7-8H2;1-4,11H
InChIKeyXGSZJTPGZRCMBJ-UHFFFAOYSA-N
MW446.88 g/mol
LogP3.96
Rot. Bonds3

About 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol

5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol (PubChem CID 142309622) has the molecular formula C19H18ClF3N2O3S and a molecular weight of 446.88 g/mol. Its IUPAC name is 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol
PubChem CID142309622
Molecular FormulaC19H18ClF3N2O3S
Molecular Weight446.88 g/mol
Exact Mass446.07
IUPAC Name5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol
SMILESN#Cc1cc(Cl)ccc1S(=O)N1CCC(CO)C1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13ClN2O2S.C7H5F3O/c13-11-1-2-12(10(5-11)6-14)18(17)15-4-3-9(7-15)8-16;8-7(9,10)5-1-3-6(11)4-2-5/h1-2,5,9,16H,3-4,7-8H2;1-4,11H
InChIKeyXGSZJTPGZRCMBJ-UHFFFAOYSA-N
XLogP3.96
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol?
The IUPAC name of 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol (CID 142309622) is 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol.
What is the SMILES notation for 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol?
The canonical SMILES for 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol is N#Cc1cc(Cl)ccc1S(=O)N1CCC(CO)C1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol?
The InChIKey is XGSZJTPGZRCMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S.C7H5F3O/c13-11-1-2-12(10(5-11)6-14)18(17)15-4-3-9(7-15)8-16;8-7(9,10)5-1-3-6(11)4-2-5/h1-2,5,9,16H,3-4,7-8H2;1-4,11H.
What are the key properties of 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol?
5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol has a molecular weight of 446.88 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol is sourced from PubChem (CID 142309622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).