5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine

C13H14BrFN2OS — CID 79775262

IUPAC5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(COc2ccc(Br)c(F)c2)s1
InChIInChI=1S/C13H14BrFN2OS/c1-2-5-16-13-17-7-10(19-13)8-18-9-3-4-11(14)12(15)6-9/h3-4,6-7H,2,5,8H2,1H3,(H,16,17)
InChIKeyCGAANGURZXNEES-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.45
Rot. Bonds6

About 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine

5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 79775262) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
PubChem CID79775262
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC Name5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(COc2ccc(Br)c(F)c2)s1
InChIInChI=1S/C13H14BrFN2OS/c1-2-5-16-13-17-7-10(19-13)8-18-9-3-4-11(14)12(15)6-9/h3-4,6-7H,2,5,8H2,1H3,(H,16,17)
InChIKeyCGAANGURZXNEES-UHFFFAOYSA-N
XLogP4.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine (CID 79775262) is 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(COc2ccc(Br)c(F)c2)s1.
What is the InChIKey of 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is CGAANGURZXNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c1-2-5-16-13-17-7-10(19-13)8-18-9-3-4-11(14)12(15)6-9/h3-4,6-7H,2,5,8H2,1H3,(H,16,17).
What are the key properties of 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 345.24 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-fluorophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79775262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).