N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine

C13H14BrFN2S — CID 56791575

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
SMILESCC(C)(NCc1ccc(F)c(Br)c1)c1nccs1
InChIInChI=1S/C13H14BrFN2S/c1-13(2,12-16-5-6-18-12)17-8-9-3-4-11(15)10(14)7-9/h3-7,17H,8H2,1-2H3
InChIKeyLCZKOYULKNDBJJ-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.07
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine

N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine (PubChem CID 56791575) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
PubChem CID56791575
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine
SMILESCC(C)(NCc1ccc(F)c(Br)c1)c1nccs1
InChIInChI=1S/C13H14BrFN2S/c1-13(2,12-16-5-6-18-12)17-8-9-3-4-11(15)10(14)7-9/h3-7,17H,8H2,1-2H3
InChIKeyLCZKOYULKNDBJJ-UHFFFAOYSA-N
XLogP4.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine (CID 56791575) is N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine is CC(C)(NCc1ccc(F)c(Br)c1)c1nccs1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine?
The InChIKey is LCZKOYULKNDBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-13(2,12-16-5-6-18-12)17-8-9-3-4-11(15)10(14)7-9/h3-7,17H,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine has a molecular weight of 329.24 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2-(1,3-thiazol-2-yl)propan-2-amine is sourced from PubChem (CID 56791575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).