2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H7ClF3N3S — CID 89006349

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cnc(Cl)s1
InChIInChI=1S/C10H7ClF3N3S/c11-8-17-4-7(18-8)3-9(5-15,6-16)1-2-10(12,13)14/h4H,1-3H2
InChIKeyONIZTXPTMAYLON-UHFFFAOYSA-N
MW293.70 g/mol
LogP3.72
Rot. Bonds4

About 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006349) has the molecular formula C10H7ClF3N3S and a molecular weight of 293.70 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006349
Molecular FormulaC10H7ClF3N3S
Molecular Weight293.70 g/mol
Exact Mass293.00
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cc1cnc(Cl)s1
InChIInChI=1S/C10H7ClF3N3S/c11-8-17-4-7(18-8)3-9(5-15,6-16)1-2-10(12,13)14/h4H,1-3H2
InChIKeyONIZTXPTMAYLON-UHFFFAOYSA-N
XLogP3.72
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006349) is 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is ONIZTXPTMAYLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3S/c11-8-17-4-7(18-8)3-9(5-15,6-16)1-2-10(12,13)14/h4H,1-3H2.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 293.70 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).