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

C12H11BrFNOS — CID 107691593

IUPAC4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(COc2ccc(CBr)cc2F)cs1
InChIInChI=1S/C12H11BrFNOS/c1-8-15-10(7-17-8)6-16-12-3-2-9(5-13)4-11(12)14/h2-4,7H,5-6H2,1H3
InChIKeyDKRDQGYQUOFXNT-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.06
Rot. Bonds4

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

4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole (PubChem CID 107691593) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
PubChem CID107691593
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC Name4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(COc2ccc(CBr)cc2F)cs1
InChIInChI=1S/C12H11BrFNOS/c1-8-15-10(7-17-8)6-16-12-3-2-9(5-13)4-11(12)14/h2-4,7H,5-6H2,1H3
InChIKeyDKRDQGYQUOFXNT-UHFFFAOYSA-N
XLogP4.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.06
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

[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 107686349
N-[[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107687734
4-[(5-bromo-2,3-difluorophenoxy)methyl]-2-methyl-1,3-thiazole
CID 107098783
4-[[4-[(2S,3R)-4-[3,4-bis[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2,3-dimethylbutyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenoxy]methyl]-2-methyl-1,3-thiazole
CID 59159875
2-[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 54930722
4-(bromomethyl)-2-fluoro-1-[(4-methoxyphenyl)methoxy]benzene
CID 107691631
[3,5-difluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 79888636
4-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-2-methyl-1,3-thiazole
CID 112614052
[3-ethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60880178
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
[5-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60877933
N-[[3-fluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107687012

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole (CID 107691593) is 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole is Cc1nc(COc2ccc(CBr)cc2F)cs1.
What is the InChIKey of 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole?
The InChIKey is DKRDQGYQUOFXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c1-8-15-10(7-17-8)6-16-12-3-2-9(5-13)4-11(12)14/h2-4,7H,5-6H2,1H3.
What are the key properties of 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole?
4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole has a molecular weight of 316.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 107691593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).