2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole

C15H10BrF2NOS — CID 104631391

IUPAC2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
SMILESFc1cc(CBr)cc(F)c1OCc1nc2ccccc2s1
InChIInChI=1S/C15H10BrF2NOS/c16-7-9-5-10(17)15(11(18)6-9)20-8-14-19-12-3-1-2-4-13(12)21-14/h1-6H,7-8H2
InChIKeyMUJSKKNILISBJB-UHFFFAOYSA-N
MW370.22 g/mol
LogP5.05
Rot. Bonds4

About 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole

2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole (PubChem CID 104631391) has the molecular formula C15H10BrF2NOS and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
PubChem CID104631391
Molecular FormulaC15H10BrF2NOS
Molecular Weight370.22 g/mol
Exact Mass368.96
IUPAC Name2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole
SMILESFc1cc(CBr)cc(F)c1OCc1nc2ccccc2s1
InChIInChI=1S/C15H10BrF2NOS/c16-7-9-5-10(17)15(11(18)6-9)20-8-14-19-12-3-1-2-4-13(12)21-14/h1-6H,7-8H2
InChIKeyMUJSKKNILISBJB-UHFFFAOYSA-N
XLogP5.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.22
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

5-(bromomethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79888121
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
CID 104630885
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1,3-benzothiazole
CID 104631366
2-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-1,3-benzothiazole
CID 104631389
2-(1,3-benzothiazol-2-ylmethoxy)-3-bromo-5-chloroaniline
CID 104630888
4-(1,3-benzothiazol-2-ylmethoxy)-3-fluorobenzoic acid
CID 107689778
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
CID 115649817
5-(bromomethyl)-1,3-difluoro-2-(phenylmethoxymethoxy)benzene
CID 102939947
4-(1,3-benzothiazol-2-ylmethoxy)-6-fluoroquinoline-2-carboxylic acid
CID 11233526
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole (CID 104631391) is 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole is Fc1cc(CBr)cc(F)c1OCc1nc2ccccc2s1.
What is the InChIKey of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole?
The InChIKey is MUJSKKNILISBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NOS/c16-7-9-5-10(17)15(11(18)6-9)20-8-14-19-12-3-1-2-4-13(12)21-14/h1-6H,7-8H2.
What are the key properties of 2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole?
2-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole has a molecular weight of 370.22 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-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1,3-benzothiazole is sourced from PubChem (CID 104631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).