2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile

C17H10F9N3O2 — CID 167515149

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
SMILESN#CC(C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C17H10F9N3O2/c18-15(19,20)8-1-7(2-9(3-8)16(21,22)23)13(30)10(4-27)14(31)11-5-29-12(6-28-11)17(24,25)26/h1-3,5-6,10,13-14,30-31H
InChIKeyIFRWNELJUDFXIN-UHFFFAOYSA-N
MW459.27 g/mol
LogP4.44
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile

2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile (PubChem CID 167515149) has the molecular formula C17H10F9N3O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
PubChem CID167515149
Molecular FormulaC17H10F9N3O2
Molecular Weight459.27 g/mol
Exact Mass459.06
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
SMILESN#CC(C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C17H10F9N3O2/c18-15(19,20)8-1-7(2-9(3-8)16(21,22)23)13(30)10(4-27)14(31)11-5-29-12(6-28-11)17(24,25)26/h1-3,5-6,10,13-14,30-31H
InChIKeyIFRWNELJUDFXIN-UHFFFAOYSA-N
XLogP4.44
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile (CID 167515149) is 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile is N#CC(C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)c1cnc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
The InChIKey is IFRWNELJUDFXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F9N3O2/c18-15(19,20)8-1-7(2-9(3-8)16(21,22)23)13(30)10(4-27)14(31)11-5-29-12(6-28-11)17(24,25)26/h1-3,5-6,10,13-14,30-31H.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile?
2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile has a molecular weight of 459.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile is sourced from PubChem (CID 167515149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).