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

C14H16F3N3S — CID 89006359

IUPAC2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1cc(CC(C#N)(C#N)CCC(F)(F)F)sn1
InChIInChI=1S/C14H16F3N3S/c1-12(2,3)11-6-10(21-20-11)7-13(8-18,9-19)4-5-14(15,16)17/h6H,4-5,7H2,1-3H3
InChIKeyWEYVDRAWVVHAPO-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.36
Rot. Bonds4

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

2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006359) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006359
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)c1cc(CC(C#N)(C#N)CCC(F)(F)F)sn1
InChIInChI=1S/C14H16F3N3S/c1-12(2,3)11-6-10(21-20-11)7-13(8-18,9-19)4-5-14(15,16)17/h6H,4-5,7H2,1-3H3
InChIKeyWEYVDRAWVVHAPO-UHFFFAOYSA-N
XLogP4.36
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-tert-butyl-1,2-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

Related Compounds

5-(4,4-Difluorobut-3-enyl)-3-methyl-1,2-thiazole
CID 54261562
2-[(3-Tert-butyl-1,2-thiazol-5-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57736341
3-Pentyl-5-(trifluoromethyl)-1,2-thiazole
CID 69942414
5-Propan-2-yl-3-(trifluoromethyl)-1,2-thiazole
CID 118696671
5-(2-Fluoropropan-2-yl)-3-propan-2-yl-1,2-thiazole
CID 138536791
3-Ethyl-5-(2-fluoropropan-2-yl)-1,2-thiazole
CID 138538216
5-Fluoro-3-(4-methyloctan-4-yl)-1,2-thiazole
CID 146376971
5-Tert-butyl-3-(trifluoromethyl)-1,2-thiazole
CID 168743241
3-Cyclopentyl-5-(difluoromethyl)-1,2-thiazole
CID 175213222
3-(Difluoromethyl)-5-propan-2-yl-1,2-thiazole
CID 176699706
4-Fluoro-2-methyl-4-(3-methyl-1,2-thiazol-5-yl)butan-2-amine
CID 130648328
3,5-Di-tert-butyl-1,2-thiazole
CID 15621353

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006359) is 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)c1cc(CC(C#N)(C#N)CCC(F)(F)F)sn1.
What is the InChIKey of 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WEYVDRAWVVHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c1-12(2,3)11-6-10(21-20-11)7-13(8-18,9-19)4-5-14(15,16)17/h6H,4-5,7H2,1-3H3.
What are the key properties of 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 315.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).