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

C18H16BrFN2S — CID 53272929

IUPACN-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1ncc(-c2cccc(Br)c2)s1
InChIInChI=1S/C18H16BrFN2S/c19-15-6-3-5-14(10-15)17-11-22-18(23-17)12-21-9-8-13-4-1-2-7-16(13)20/h1-7,10-11,21H,8-9,12H2
InChIKeyUPHLTQHZHPPDAZ-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.04
Rot. Bonds6

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

N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 53272929) has the molecular formula C18H16BrFN2S and a molecular weight of 391.31 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID53272929
Molecular FormulaC18H16BrFN2S
Molecular Weight391.31 g/mol
Exact Mass390.02
IUPAC NameN-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1ncc(-c2cccc(Br)c2)s1
InChIInChI=1S/C18H16BrFN2S/c19-15-6-3-5-14(10-15)17-11-22-18(23-17)12-21-9-8-13-4-1-2-7-16(13)20/h1-7,10-11,21H,8-9,12H2
InChIKeyUPHLTQHZHPPDAZ-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271498
2-(2-fluorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272225
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271478
2-(2-fluorophenyl)-N-[(5-pyridin-2-yl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53273470
1-(2-fluorophenyl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]methanamine
CID 53271560
N-[[5-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271520
N-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2-fluorophenyl)methanamine
CID 53271511
2-(2-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272286
2-(3-chlorophenyl)-N-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272301
N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 53272918
2-(2,4-dichlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272468
2-(4-methoxyphenyl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53271692

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 53272929) is N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccccc1CCNCc1ncc(-c2cccc(Br)c2)s1.
What is the InChIKey of N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is UPHLTQHZHPPDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2S/c19-15-6-3-5-14(10-15)17-11-22-18(23-17)12-21-9-8-13-4-1-2-7-16(13)20/h1-7,10-11,21H,8-9,12H2.
What are the key properties of N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 391.31 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 53272929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).