4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole

C13H12F4N2OS — CID 70812060

IUPAC4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCCCCOc1ncc(F)cc1-c1csc(C(F)(F)F)n1
InChIInChI=1S/C13H12F4N2OS/c1-2-3-4-20-11-9(5-8(14)6-18-11)10-7-21-12(19-10)13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyQAZPLDPATYYLNE-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.54
Rot. Bonds5

About 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole

4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 70812060) has the molecular formula C13H12F4N2OS and a molecular weight of 320.31 g/mol. Its IUPAC name is 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole
PubChem CID70812060
Molecular FormulaC13H12F4N2OS
Molecular Weight320.31 g/mol
Exact Mass320.06
IUPAC Name4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCCCCOc1ncc(F)cc1-c1csc(C(F)(F)F)n1
InChIInChI=1S/C13H12F4N2OS/c1-2-3-4-20-11-9(5-8(14)6-18-11)10-7-21-12(19-10)13(15,16)17/h5-7H,2-4H2,1H3
InChIKeyQAZPLDPATYYLNE-UHFFFAOYSA-N
XLogP4.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole (CID 70812060) is 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole is CCCCOc1ncc(F)cc1-c1csc(C(F)(F)F)n1.
What is the InChIKey of 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is QAZPLDPATYYLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2OS/c1-2-3-4-20-11-9(5-8(14)6-18-11)10-7-21-12(19-10)13(15,16)17/h5-7H,2-4H2,1H3.
What are the key properties of 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole?
4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 320.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxy-5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 70812060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).