4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole

C15H17ClFNOS — CID 115956684

IUPAC4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(COc2c(F)cccc2CCl)n1
InChIInChI=1S/C15H17ClFNOS/c1-15(2,3)12-9-20-13(18-12)8-19-14-10(7-16)5-4-6-11(14)17/h4-6,9H,7-8H2,1-3H3
InChIKeyHJCWXIRGJBOKBZ-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.90
Rot. Bonds4

About 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole

4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole (PubChem CID 115956684) has the molecular formula C15H17ClFNOS and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole
PubChem CID115956684
Molecular FormulaC15H17ClFNOS
Molecular Weight313.83 g/mol
Exact Mass313.07
IUPAC Name4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(COc2c(F)cccc2CCl)n1
InChIInChI=1S/C15H17ClFNOS/c1-15(2,3)12-9-20-13(18-12)8-19-14-10(7-16)5-4-6-11(14)17/h4-6,9H,7-8H2,1-3H3
InChIKeyHJCWXIRGJBOKBZ-UHFFFAOYSA-N
XLogP4.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-fluorophenyl]methanol
CID 115956396
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]methanol
CID 115956158
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586
2-bromo-1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3-fluorobenzene
CID 112613624
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(2-fluorophenyl)propan-2-amine
CID 79820438
4-tert-butyl-2-[(4-fluoroindol-1-yl)methyl]-1,3-thiazole
CID 82793763
N-[[3-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 115955093
1-(chloromethyl)-2-[(4-ethylphenyl)methoxy]-3-fluorobenzene
CID 112613649
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 115955214
2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole
CID 107699041
4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazole
CID 104932543
2-[(6-bromo-3-pyridinyl)oxymethyl]-4-tert-butyl-1,3-thiazole
CID 103816184

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole (CID 115956684) is 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole is CC(C)(C)c1csc(COc2c(F)cccc2CCl)n1.
What is the InChIKey of 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole?
The InChIKey is HJCWXIRGJBOKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNOS/c1-15(2,3)12-9-20-13(18-12)8-19-14-10(7-16)5-4-6-11(14)17/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole?
4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole has a molecular weight of 313.83 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 115956684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).