2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol

C19H16F6N2O4S — CID 142309407

IUPAC2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1.Oc1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3N2O3S.C6H3F3O/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19;7-3-1-5(9)6(10)2-4(3)8/h1-2,5,19-20H,3-4,7-8H2;1-2,10H
InChIKeyNFEXWUXLVYLHEN-UHFFFAOYSA-N
MW482.40 g/mol
LogP2.84
Rot. Bonds3

About 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol

2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol (PubChem CID 142309407) has the molecular formula C19H16F6N2O4S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol.

Molecular Properties

Compound Name2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
PubChem CID142309407
Molecular FormulaC19H16F6N2O4S
Molecular Weight482.40 g/mol
Exact Mass482.07
IUPAC Name2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
SMILESN#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1.Oc1cc(F)c(F)cc1F
InChIInChI=1S/C13H13F3N2O3S.C6H3F3O/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19;7-3-1-5(9)6(10)2-4(3)8/h1-2,5,19-20H,3-4,7-8H2;1-2,10H
InChIKeyNFEXWUXLVYLHEN-UHFFFAOYSA-N
XLogP2.84
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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;2,4,5-trifluorophenol?
The IUPAC name of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol (CID 142309407) is 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol.
What is the SMILES notation for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol?
The canonical SMILES for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol is N#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(O)(CO)C1.Oc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol?
The InChIKey is NFEXWUXLVYLHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S.C6H3F3O/c14-13(15,16)10-1-2-11(9(5-10)6-17)22(21)18-4-3-12(20,7-18)8-19;7-3-1-5(9)6(10)2-4(3)8/h1-2,5,19-20H,3-4,7-8H2;1-2,10H.
What are the key properties of 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol?
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol has a molecular weight of 482.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol is sourced from PubChem (CID 142309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).