2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

C14H13BrFNS — CID 118326615

IUPAC2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESFc1ccc(-c2nc3c(s2)CCCC3)c(CBr)c1
InChIInChI=1S/C14H13BrFNS/c15-8-9-7-10(16)5-6-11(9)14-17-12-3-1-2-4-13(12)18-14/h5-7H,1-4,8H2
InChIKeyCVDJTTBPQABZNG-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.72
Rot. Bonds2

About 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 118326615) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID118326615
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESFc1ccc(-c2nc3c(s2)CCCC3)c(CBr)c1
InChIInChI=1S/C14H13BrFNS/c15-8-9-7-10(16)5-6-11(9)14-17-12-3-1-2-4-13(12)18-14/h5-7H,1-4,8H2
InChIKeyCVDJTTBPQABZNG-UHFFFAOYSA-N
XLogP4.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 118326615) is 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is Fc1ccc(-c2nc3c(s2)CCCC3)c(CBr)c1.
What is the InChIKey of 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is CVDJTTBPQABZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c15-8-9-7-10(16)5-6-11(9)14-17-12-3-1-2-4-13(12)18-14/h5-7H,1-4,8H2.
What are the key properties of 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 326.23 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-fluorophenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 118326615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).