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

C13H14BrFN2S — CID 114140284

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2cccc(F)c2Br)cs1
InChIInChI=1S/C13H14BrFN2S/c1-9-17-11(8-18-9)5-6-16-7-10-3-2-4-12(15)13(10)14/h2-4,8,16H,5-7H2,1H3
InChIKeyWTCLQHOOLGGEGP-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.69
Rot. Bonds5

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

N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 114140284) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID114140284
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2cccc(F)c2Br)cs1
InChIInChI=1S/C13H14BrFN2S/c1-9-17-11(8-18-9)5-6-16-7-10-3-2-4-12(15)13(10)14/h2-4,8,16H,5-7H2,1H3
InChIKeyWTCLQHOOLGGEGP-UHFFFAOYSA-N
XLogP3.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.69
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-[(2-chlorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 113222746
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045046
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
CID 106036131
N-[(2-cyclopropylphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 103739282
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzamide
CID 106045206
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106039505
2-fluoro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606838
N-[[3-fluoro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 112609567
[4-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]phenyl]methanol
CID 106044942
2,2-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 106045224
N-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 71855479

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 114140284) is N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is Cc1nc(CCNCc2cccc(F)c2Br)cs1.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is WTCLQHOOLGGEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-9-17-11(8-18-9)5-6-16-7-10-3-2-4-12(15)13(10)14/h2-4,8,16H,5-7H2,1H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 329.24 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 114140284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).