2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole

C9H12F3NS — CID 90915685

IUPAC2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole
SMILESCCCC(C)c1ncc(C(F)(F)F)s1
InChIInChI=1S/C9H12F3NS/c1-3-4-6(2)8-13-5-7(14-8)9(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyXCYGLPNTNBPRED-UHFFFAOYSA-N
MW223.26 g/mol
LogP4.07
Rot. Bonds3

About 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole

2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole (PubChem CID 90915685) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole
PubChem CID90915685
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole
SMILESCCCC(C)c1ncc(C(F)(F)F)s1
InChIInChI=1S/C9H12F3NS/c1-3-4-6(2)8-13-5-7(14-8)9(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyXCYGLPNTNBPRED-UHFFFAOYSA-N
XLogP4.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole (CID 90915685) is 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole is CCCC(C)c1ncc(C(F)(F)F)s1.
What is the InChIKey of 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole?
The InChIKey is XCYGLPNTNBPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-3-4-6(2)8-13-5-7(14-8)9(10,11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole?
2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole has a molecular weight of 223.26 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-yl-5-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 90915685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).