N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

C13H14BrFN2OS — CID 55084455

IUPACN-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1nccs1)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2OS/c1-18-6-4-16-12(13-17-5-7-19-13)10-8-9(14)2-3-11(10)15/h2-3,5,7-8,12,16H,4,6H2,1H3
InChIKeyLNWVAAIEUGOHAC-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.37
Rot. Bonds6

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

N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (PubChem CID 55084455) has the molecular formula C13H14BrFN2OS and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
PubChem CID55084455
Molecular FormulaC13H14BrFN2OS
Molecular Weight345.24 g/mol
Exact Mass344.00
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1nccs1)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFN2OS/c1-18-6-4-16-12(13-17-5-7-19-13)10-8-9(14)2-3-11(10)15/h2-3,5,7-8,12,16H,4,6H2,1H3
InChIKeyLNWVAAIEUGOHAC-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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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Related Compounds

(2-Fluorobenzyl)(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amine
CID 50958317
2-(2-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)propan-2-amine
CID 121588895
2-[(3-Bromo-2-fluorophenyl)-nitrosomethyl]-1,3-thiazole
CID 123780614
2-[6-(2-Bromo-4-fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-yl]-1,3-thiazole
CID 123819344
N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
CID 126757163
N-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide
CID 126757165
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N'-methyl-1,3-thiazole-2-carboximidamide
CID 126757166
N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-(2-methoxypropan-2-yl)-1,3-thiazole-2-carboximidamide
CID 126757292
N'-[1-(2-bromo-4-fluorophenyl)ethyl]-N-(1-methoxyethyl)-1,3-thiazole-2-carboximidamide
CID 135159675
N'-[(1R)-1-(2-bromo-4-fluorophenyl)ethyl]-N-[(2R)-1-oxopropan-2-yl]-1,3-thiazole-2-carboximidamide
CID 135159777
(3-Bromo-4-fluorophenyl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43559024
(5-Bromo-2-fluorophenyl)-(5-methyl-1,3-thiazol-2-yl)methanamine
CID 43559026

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (CID 55084455) is N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is COCCNC(c1nccs1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The InChIKey is LNWVAAIEUGOHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2OS/c1-18-6-4-16-12(13-17-5-7-19-13)10-8-9(14)2-3-11(10)15/h2-3,5,7-8,12,16H,4,6H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine has a molecular weight of 345.24 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 55084455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).