5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole

C15H17BrFNS — CID 66043319

IUPAC5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)Cc1cccc(F)c1
InChIInChI=1S/C15H17BrFNS/c1-11-15(19-10-18-11)6-5-13(9-16)7-12-3-2-4-14(17)8-12/h2-4,8,10,13H,5-7,9H2,1H3
InChIKeyHIJQROXIWBJJAD-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.78
Rot. Bonds6

About 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole

5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 66043319) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID66043319
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC Name5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1CCC(CBr)Cc1cccc(F)c1
InChIInChI=1S/C15H17BrFNS/c1-11-15(19-10-18-11)6-5-13(9-16)7-12-3-2-4-14(17)8-12/h2-4,8,10,13H,5-7,9H2,1H3
InChIKeyHIJQROXIWBJJAD-UHFFFAOYSA-N
XLogP4.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.78
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 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole (CID 66043319) is 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole is Cc1ncsc1CCC(CBr)Cc1cccc(F)c1.
What is the InChIKey of 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is HIJQROXIWBJJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-11-15(19-10-18-11)6-5-13(9-16)7-12-3-2-4-14(17)8-12/h2-4,8,10,13H,5-7,9H2,1H3.
What are the key properties of 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole?
5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 342.28 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 66043319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).