5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole

C8H9ClF3NS — CID 106784217

IUPAC5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(Cl)CCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H9ClF3NS/c1-5(9)2-3-6-4-13-7(14-6)8(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZHBLNEQDSZIFBK-UHFFFAOYSA-N
MW243.68 g/mol
LogP3.72
Rot. Bonds3

About 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole

5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 106784217) has the molecular formula C8H9ClF3NS and a molecular weight of 243.68 g/mol. Its IUPAC name is 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole
PubChem CID106784217
Molecular FormulaC8H9ClF3NS
Molecular Weight243.68 g/mol
Exact Mass243.01
IUPAC Name5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(Cl)CCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H9ClF3NS/c1-5(9)2-3-6-4-13-7(14-6)8(10,11)12/h4-5H,2-3H2,1H3
InChIKeyZHBLNEQDSZIFBK-UHFFFAOYSA-N
XLogP3.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentan-3-ol
CID 106784203
N-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-2-amine
CID 106784073
5-(chloromethyl)-2-(trifluoromethyl)-1,3-thiazole
CID 15171128
N-methyl-1-phenyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-amine
CID 106784172
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 106784034
2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanal
CID 106784126
N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 112639666
2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 106784054
ethyl 3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoate
CID 106784039
2-chloro-5-(3,4,4-trimethylpentyl)-1,3-thiazole
CID 71101009
5-[(3-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 120840264
5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 120845864

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole (CID 106784217) is 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole is CC(Cl)CCc1cnc(C(F)(F)F)s1.
What is the InChIKey of 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is ZHBLNEQDSZIFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NS/c1-5(9)2-3-6-4-13-7(14-6)8(10,11)12/h4-5H,2-3H2,1H3.
What are the key properties of 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole?
5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 243.68 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobutyl)-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 106784217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).