4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile

C14H8F3IN2OS — CID 167895347

IUPAC4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile
SMILESN#CC(C(=O)Cc1ccc(I)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H8F3IN2OS/c15-14(16,17)12-7-22-13(20-12)10(6-19)11(21)5-8-1-3-9(18)4-2-8/h1-4,7,10H,5H2
InChIKeyLAXOQQBUYMTYPZ-UHFFFAOYSA-N
MW436.20 g/mol
LogP4.19
Rot. Bonds4

About 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile

4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile (PubChem CID 167895347) has the molecular formula C14H8F3IN2OS and a molecular weight of 436.20 g/mol. Its IUPAC name is 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile
PubChem CID167895347
Molecular FormulaC14H8F3IN2OS
Molecular Weight436.20 g/mol
Exact Mass435.94
IUPAC Name4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile
SMILESN#CC(C(=O)Cc1ccc(I)cc1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H8F3IN2OS/c15-14(16,17)12-7-22-13(20-12)10(6-19)11(21)5-8-1-3-9(18)4-2-8/h1-4,7,10H,5H2
InChIKeyLAXOQQBUYMTYPZ-UHFFFAOYSA-N
XLogP4.19
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanenitrile
CID 171870295
4-(4-iodophenoxy)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23939774
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
(2R)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 97312098
(2S)-4-(4-ethylsulfonylphenyl)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxobutanenitrile
CID 97312099
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
4-azido-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butane-1,2-diol
CID 171879530
3-(4-iodophenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23770802
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
(2S)-4-chloro-3-oxo-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanenitrile
CID 7128693
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
CID 23316023

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile?
The IUPAC name of 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile (CID 167895347) is 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile.
What is the SMILES notation for 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile?
The canonical SMILES for 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile is N#CC(C(=O)Cc1ccc(I)cc1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile?
The InChIKey is LAXOQQBUYMTYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3IN2OS/c15-14(16,17)12-7-22-13(20-12)10(6-19)11(21)5-8-1-3-9(18)4-2-8/h1-4,7,10H,5H2.
What are the key properties of 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile?
4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile has a molecular weight of 436.20 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)-3-oxo-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butanenitrile is sourced from PubChem (CID 167895347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).