4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile

C13H6F6N2OS — CID 127050981

IUPAC4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(c2cscn2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H6F6N2OS/c14-12(15,16)9-3-8(2-1-7(9)4-20)11(22,13(17,18)19)10-5-23-6-21-10/h1-3,5-6,22H
InChIKeyOHNKJJRAPKLCTE-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.83
Rot. Bonds2

About 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile

4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 127050981) has the molecular formula C13H6F6N2OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile
PubChem CID127050981
Molecular FormulaC13H6F6N2OS
Molecular Weight352.26 g/mol
Exact Mass352.01
IUPAC Name4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(c2cscn2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H6F6N2OS/c14-12(15,16)9-3-8(2-1-7(9)4-20)11(22,13(17,18)19)10-5-23-6-21-10/h1-3,5-6,22H
InChIKeyOHNKJJRAPKLCTE-UHFFFAOYSA-N
XLogP3.83
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile (CID 127050981) is 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(O)(c2cscn2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OHNKJJRAPKLCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N2OS/c14-12(15,16)9-3-8(2-1-7(9)4-20)11(22,13(17,18)19)10-5-23-6-21-10/h1-3,5-6,22H.
What are the key properties of 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile?
4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 352.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-hydroxy-1-(1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127050981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).