4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole

C13H12Br2FNS — CID 79455678

IUPAC4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole
SMILESFc1ccccc1C(CBr)(CBr)Cc1cscn1
InChIInChI=1S/C13H12Br2FNS/c14-7-13(8-15,5-10-6-18-9-17-10)11-3-1-2-4-12(11)16/h1-4,6,9H,5,7-8H2
InChIKeySKJFBOYKQMRQCM-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.55
Rot. Bonds5

About 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole

4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole (PubChem CID 79455678) has the molecular formula C13H12Br2FNS and a molecular weight of 393.12 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole
PubChem CID79455678
Molecular FormulaC13H12Br2FNS
Molecular Weight393.12 g/mol
Exact Mass390.90
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole
SMILESFc1ccccc1C(CBr)(CBr)Cc1cscn1
InChIInChI=1S/C13H12Br2FNS/c14-7-13(8-15,5-10-6-18-9-17-10)11-3-1-2-4-12(11)16/h1-4,6,9H,5,7-8H2
InChIKeySKJFBOYKQMRQCM-UHFFFAOYSA-N
XLogP4.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.55
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 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole (CID 79455678) is 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole is Fc1ccccc1C(CBr)(CBr)Cc1cscn1.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole?
The InChIKey is SKJFBOYKQMRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNS/c14-7-13(8-15,5-10-6-18-9-17-10)11-3-1-2-4-12(11)16/h1-4,6,9H,5,7-8H2.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole?
4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole has a molecular weight of 393.12 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(bromomethyl)-2-(2-fluorophenyl)propyl]-1,3-thiazole is sourced from PubChem (CID 79455678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).