4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile

C12H7F3N2OS — CID 118184939

IUPAC4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(C(F)(F)F)c2CO)cc1
InChIInChI=1S/C12H7F3N2OS/c13-12(14,15)11-9(6-18)10(17-19-11)8-3-1-7(5-16)2-4-8/h1-4,18H,6H2
InChIKeyGOJJXDZBJXXEBN-UHFFFAOYSA-N
MW284.26 g/mol
LogP3.19
Rot. Bonds2

About 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile

4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile (PubChem CID 118184939) has the molecular formula C12H7F3N2OS and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile
PubChem CID118184939
Molecular FormulaC12H7F3N2OS
Molecular Weight284.26 g/mol
Exact Mass284.02
IUPAC Name4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nsc(C(F)(F)F)c2CO)cc1
InChIInChI=1S/C12H7F3N2OS/c13-12(14,15)11-9(6-18)10(17-19-11)8-3-1-7(5-16)2-4-8/h1-4,18H,6H2
InChIKeyGOJJXDZBJXXEBN-UHFFFAOYSA-N
XLogP3.19
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(Hydroxymethyl)-3-phenyl-1,2-thiazol-4-yl]methanol
CID 13435381
[3-(4-Trifluoromethyl-phenyl)-isothiazol-5-yl]-methanol
CID 59212200
(3-(4-Chlorophenyl)-5-(trifluoromethyl)isothiazol-4-yl)methanol
CID 90417615
[5-(2-Fluoro-4-methylphenyl)-3-methyl-1,2-thiazol-4-yl]methanol
CID 90418044
[3-[4-(1-Fluoroethyl)phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol
CID 90418302
(3-(4-Ethylphenyl)-5-(trifluoromethyl)isothiazol-4-yl)methanol
CID 90418304
[5-(2,4-Dimethylphenyl)-3-(trifluoromethyl)-1,2-thiazol-4-yl]methanol
CID 90418352
(3-(4-Ethylphenyl)-5-(trifluoromethyl)isothiazol-4-yl)methyl methanesulfonate
CID 90418592
[5-(1,1-Difluoroethyl)-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methanol
CID 90418631
[3-[4-(1,1-Difluoroethyl)phenyl]-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanol
CID 90418686
[3-Ethyl-5-(2-fluoro-4-methylphenyl)-1,2-thiazol-4-yl]methanol
CID 90418726
(3-(2-Fluoro-4-methylphenyl)-5-(trifluoromethyl)isothiazol-4-yl)methanol
CID 90418878

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile (CID 118184939) is 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile is N#Cc1ccc(-c2nsc(C(F)(F)F)c2CO)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile?
The InChIKey is GOJJXDZBJXXEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2OS/c13-12(14,15)11-9(6-18)10(17-19-11)8-3-1-7(5-16)2-4-8/h1-4,18H,6H2.
What are the key properties of 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile?
4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile has a molecular weight of 284.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-5-(trifluoromethyl)-1,2-thiazol-3-yl]benzonitrile is sourced from PubChem (CID 118184939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).