N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine

C16H14BrFN2OS — CID 53273335

IUPACN-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1ncc(-c2ccc(Br)o2)s1
InChIInChI=1S/C16H14BrFN2OS/c17-15-6-5-13(21-15)14-9-20-16(22-14)10-19-8-7-11-3-1-2-4-12(11)18/h1-6,9,19H,7-8,10H2
InChIKeyPEDGSBZXBDGUQW-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.64
Rot. Bonds6

About N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine

N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 53273335) has the molecular formula C16H14BrFN2OS and a molecular weight of 381.27 g/mol. Its IUPAC name is N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID53273335
Molecular FormulaC16H14BrFN2OS
Molecular Weight381.27 g/mol
Exact Mass380.00
IUPAC NameN-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1ncc(-c2ccc(Br)o2)s1
InChIInChI=1S/C16H14BrFN2OS/c17-15-6-5-13(21-15)14-9-20-16(22-14)10-19-8-7-11-3-1-2-4-12(11)18/h1-6,9,19H,7-8,10H2
InChIKeyPEDGSBZXBDGUQW-UHFFFAOYSA-N
XLogP4.64
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 53273335) is N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccccc1CCNCc1ncc(-c2ccc(Br)o2)s1.
What is the InChIKey of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is PEDGSBZXBDGUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2OS/c17-15-6-5-13(21-15)14-9-20-16(22-14)10-19-8-7-11-3-1-2-4-12(11)18/h1-6,9,19H,7-8,10H2.
What are the key properties of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 381.27 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 53273335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).