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

C15H17BrFNOS — CID 107699041

IUPAC2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(COc2ccc(F)cc2CBr)n1
InChIInChI=1S/C15H17BrFNOS/c1-15(2,3)13-9-20-14(18-13)8-19-12-5-4-11(17)6-10(12)7-16/h4-6,9H,7-8H2,1-3H3
InChIKeyXKYPAAHUQKUGDT-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.05
Rot. Bonds4

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

2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole (PubChem CID 107699041) has the molecular formula C15H17BrFNOS and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole
PubChem CID107699041
Molecular FormulaC15H17BrFNOS
Molecular Weight358.28 g/mol
Exact Mass357.02
IUPAC Name2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(COc2ccc(F)cc2CBr)n1
InChIInChI=1S/C15H17BrFNOS/c1-15(2,3)13-9-20-14(18-13)8-19-12-5-4-11(17)6-10(12)7-16/h4-6,9H,7-8H2,1-3H3
InChIKeyXKYPAAHUQKUGDT-UHFFFAOYSA-N
XLogP5.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.05
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-(bromomethyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 89437019
2-[(6-bromo-3-pyridinyl)oxymethyl]-4-tert-butyl-1,3-thiazole
CID 103816184
N-[[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 107695622
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone
CID 115687868
2-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698949
2-[(4-tert-butyl-2-chlorophenoxy)methyl]-4-(trifluoromethyl)-1,3-thiazole
CID 170931448
5-amino-2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]benzamide
CID 106956080
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 79820179
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-fluorophenyl]methanol
CID 115956396
4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole
CID 115956684
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
N-[[5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 107696407

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole (CID 107699041) is 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole is CC(C)(C)c1csc(COc2ccc(F)cc2CBr)n1.
What is the InChIKey of 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole?
The InChIKey is XKYPAAHUQKUGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNOS/c1-15(2,3)13-9-20-14(18-13)8-19-12-5-4-11(17)6-10(12)7-16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole?
2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole has a molecular weight of 358.28 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 107699041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).